TY  - JOUR
AU  - Sünbül, S.E.
AU  - Akyol, S.
AU  - İçin, K.
AU  - Umićević, Ana
AU  - Ivanovski, Valentin
AU  - Batalović, Katarina
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12714
AB  - This study addresses the oxidation behavior of Fe38Co38Mo8B15Cu1 alloy. Amorphous, melt-spun ribbons were heat treated in an oxygen atmosphere for different times at 350 °C, 550 °C, and 800 °C. We focus on the change in structural, thermal, and magnetic properties induced by oxygen treatment. The low-temperature heat-treated samples displayed broad, continuous, and low-intensity X-ray diffraction peaks. While no structural change was observed in the heat treatments at 350 °C both 30 min and 480 min, a significant oxide formation was observed in the heat treatment at 800 °C for 480 min. DTA/TG analysis demonstrates the weight gains and oxide formation with the temperature and time of heat treatment increase. The weight gain occurs rapidly for the sample treated for 480 min at 800 °C. A remarkable change in magnetic properties was observed. Bulk oxidation is seen by Mössbauer analysis in the heat treatment of alloy in air at 800 °C. Besides hematite, a defective CoFe2O4 phase emerged after 30 min, while after 480 min this phase was well-crystallized CoFe2O4.
T2  - Journal of Non-Crystalline Solids
T1  - Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study
VL  - 627
SP  - 122836
DO  - 10.1016/j.jnoncrysol.2024.122836
ER  - 

@article{
author = "Sünbül, S.E. and Akyol, S. and İçin, K. and Umićević, Ana and Ivanovski, Valentin and Batalović, Katarina",
year = "2024",
abstract = "This study addresses the oxidation behavior of Fe38Co38Mo8B15Cu1 alloy. Amorphous, melt-spun ribbons were heat treated in an oxygen atmosphere for different times at 350 °C, 550 °C, and 800 °C. We focus on the change in structural, thermal, and magnetic properties induced by oxygen treatment. The low-temperature heat-treated samples displayed broad, continuous, and low-intensity X-ray diffraction peaks. While no structural change was observed in the heat treatments at 350 °C both 30 min and 480 min, a significant oxide formation was observed in the heat treatment at 800 °C for 480 min. DTA/TG analysis demonstrates the weight gains and oxide formation with the temperature and time of heat treatment increase. The weight gain occurs rapidly for the sample treated for 480 min at 800 °C. A remarkable change in magnetic properties was observed. Bulk oxidation is seen by Mössbauer analysis in the heat treatment of alloy in air at 800 °C. Besides hematite, a defective CoFe2O4 phase emerged after 30 min, while after 480 min this phase was well-crystallized CoFe2O4.",
journal = "Journal of Non-Crystalline Solids",
title = "Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study",
volume = "627",
pages = "122836",
doi = "10.1016/j.jnoncrysol.2024.122836"
}

Sünbül, S.E., Akyol, S., İçin, K., Umićević, A., Ivanovski, V.,& Batalović, K.. (2024). Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study. in Journal of Non-Crystalline Solids, 627, 122836.
https://doi.org/10.1016/j.jnoncrysol.2024.122836

Sünbül S, Akyol S, İçin K, Umićević A, Ivanovski V, Batalović K. Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study. in Journal of Non-Crystalline Solids. 2024;627:122836.
doi:10.1016/j.jnoncrysol.2024.122836 .

Sünbül, S.E., Akyol, S., İçin, K., Umićević, Ana, Ivanovski, Valentin, Batalović, Katarina, "Investigating oxidation behavior of Fe38Co38Mo8B15Cu1 alloy ribbons – structural, magnetic and Mössbauer study" in Journal of Non-Crystalline Solids, 627 (2024):122836,
https://doi.org/10.1016/j.jnoncrysol.2024.122836 . .

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil
AU  - Ivanovski, Valentin N.
AU  - Toprek, Dragan
AU  - Umićević, Ana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11641
AB  - In order to provide insight into the influence of co-doping with boron (B) and transition metals (TM = Pt, Ta, V) on the photoactivity of anatase TiO2 , the electronic, structural and optical characteristics of the mentioned co-doped systems were studied using density functional theory calculations and the modified Becke–Johnson exchange potential. For each transition metal two cases were considered, with B atom either replacing O atom (B-substitutional) or imbedding interstitially (B-interstitial) into TiO2 lattice. The calculations showed that the co-doping is more favorable for the B-interstitial systems than for the B-substitutional ones and under the O-rich conditions. For the B-substitutional cases a slight decrease of the band gap is observed. In contrast, the results obtained for the B-interstitial systems exhibited no band gap narrowing. However, in these systems, the occurrence of localized states within the band gap is noticed, which could improve visible light absorption through a two-step optical transition.
T2  - Physica B: Condensed Matter
T1  - Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping
VL  - 670
SP  - 415358
DO  - 10.1016/j.physb.2023.415358
ER  - 

@article{
author = "Belošević-Čavor, Jelena and Koteski, Vasil and Ivanovski, Valentin N. and Toprek, Dragan and Umićević, Ana",
year = "2023",
abstract = "In order to provide insight into the influence of co-doping with boron (B) and transition metals (TM = Pt, Ta, V) on the photoactivity of anatase TiO2 , the electronic, structural and optical characteristics of the mentioned co-doped systems were studied using density functional theory calculations and the modified Becke–Johnson exchange potential. For each transition metal two cases were considered, with B atom either replacing O atom (B-substitutional) or imbedding interstitially (B-interstitial) into TiO2 lattice. The calculations showed that the co-doping is more favorable for the B-interstitial systems than for the B-substitutional ones and under the O-rich conditions. For the B-substitutional cases a slight decrease of the band gap is observed. In contrast, the results obtained for the B-interstitial systems exhibited no band gap narrowing. However, in these systems, the occurrence of localized states within the band gap is noticed, which could improve visible light absorption through a two-step optical transition.",
journal = "Physica B: Condensed Matter",
title = "Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping",
volume = "670",
pages = "415358",
doi = "10.1016/j.physb.2023.415358"
}

Belošević-Čavor, J., Koteski, V., Ivanovski, V. N., Toprek, D.,& Umićević, A.. (2023). Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping. in Physica B: Condensed Matter, 670, 415358.
https://doi.org/10.1016/j.physb.2023.415358

Belošević-Čavor J, Koteski V, Ivanovski VN, Toprek D, Umićević A. Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping. in Physica B: Condensed Matter. 2023;670:415358.
doi:10.1016/j.physb.2023.415358 .

Belošević-Čavor, Jelena, Koteski, Vasil, Ivanovski, Valentin N., Toprek, Dragan, Umićević, Ana, "Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping" in Physica B: Condensed Matter, 670 (2023):415358,
https://doi.org/10.1016/j.physb.2023.415358 . .

TY  - CONF
AU  - Umićević, Ana
AU  - Banerjee, D.
AU  - Dey, C. C.
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil
AU  - Ivanovski, Valentin
AU  - Toprek, Dragan
AU  - Kapidžić, Ana
AU  - Wasim Raja, Sk.
AU  - Dey Chaudhuri, S.
AU  - Blanuša, Jovan
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12110
AB  - Laves phases (AB2) are alloys whose metal hydrides have been proposed to improve the energy density of Ni-MH batteries. In case of ZrV2-based battery materials, various amounts of different modifiers, such as Ti and Ni are used to improve their performance. The influence of Ni modifier in ZrV2 C15 Laves phase was investigated at atomic level by the 181TaPerturbed Angular Correlation (PAC) measurements of Zr(V0.33Ni0.67)2, Zr(V0.33Ni0.67)2.4 and Zr27V18Ni55 compounds. The dominant C15-type crystallographic structures were found in all samples by the X-ray diffraction, with the minority presence of other phases, mostly various oxides. The 181Ta-PAC preliminary results showed four different electric quadrupole interactions which give similar values for electric field gradients and non-zero asymmetry parameters in all investigated compounds.
C3  - HYPERFINE2023 : International Conference on Hyperfine Interactions and their Applications : Program & Abstracts
T1  - Perturbed angular correlation study of zirconium based C15 laves phases
SP  - 72
EP  - 72
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12110
ER  - 

@conference{
author = "Umićević, Ana and Banerjee, D. and Dey, C. C. and Belošević-Čavor, Jelena and Koteski, Vasil and Ivanovski, Valentin and Toprek, Dragan and Kapidžić, Ana and Wasim Raja, Sk. and Dey Chaudhuri, S. and Blanuša, Jovan",
year = "2023",
abstract = "Laves phases (AB2) are alloys whose metal hydrides have been proposed to improve the energy density of Ni-MH batteries. In case of ZrV2-based battery materials, various amounts of different modifiers, such as Ti and Ni are used to improve their performance. The influence of Ni modifier in ZrV2 C15 Laves phase was investigated at atomic level by the 181TaPerturbed Angular Correlation (PAC) measurements of Zr(V0.33Ni0.67)2, Zr(V0.33Ni0.67)2.4 and Zr27V18Ni55 compounds. The dominant C15-type crystallographic structures were found in all samples by the X-ray diffraction, with the minority presence of other phases, mostly various oxides. The 181Ta-PAC preliminary results showed four different electric quadrupole interactions which give similar values for electric field gradients and non-zero asymmetry parameters in all investigated compounds.",
journal = "HYPERFINE2023 : International Conference on Hyperfine Interactions and their Applications : Program & Abstracts",
title = "Perturbed angular correlation study of zirconium based C15 laves phases",
pages = "72-72",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12110"
}

Umićević, A., Banerjee, D., Dey, C. C., Belošević-Čavor, J., Koteski, V., Ivanovski, V., Toprek, D., Kapidžić, A., Wasim Raja, Sk., Dey Chaudhuri, S.,& Blanuša, J.. (2023). Perturbed angular correlation study of zirconium based C15 laves phases. in HYPERFINE2023 : International Conference on Hyperfine Interactions and their Applications : Program & Abstracts, 72-72.
https://hdl.handle.net/21.15107/rcub_vinar_12110

Umićević A, Banerjee D, Dey CC, Belošević-Čavor J, Koteski V, Ivanovski V, Toprek D, Kapidžić A, Wasim Raja S, Dey Chaudhuri S, Blanuša J. Perturbed angular correlation study of zirconium based C15 laves phases. in HYPERFINE2023 : International Conference on Hyperfine Interactions and their Applications : Program & Abstracts. 2023;:72-72.
https://hdl.handle.net/21.15107/rcub_vinar_12110 .

Umićević, Ana, Banerjee, D., Dey, C. C., Belošević-Čavor, Jelena, Koteski, Vasil, Ivanovski, Valentin, Toprek, Dragan, Kapidžić, Ana, Wasim Raja, Sk., Dey Chaudhuri, S., Blanuša, Jovan, "Perturbed angular correlation study of zirconium based C15 laves phases" in HYPERFINE2023 : International Conference on Hyperfine Interactions and their Applications : Program & Abstracts (2023):72-72,
https://hdl.handle.net/21.15107/rcub_vinar_12110 .

TY  - JOUR
AU  - Martin, Catalin
AU  - Martinez, V. A.
AU  - Opačić, Marko R.
AU  - Đurđić-Mijin, Sanja
AU  - Mitrić, Petar
AU  - Umićević, Ana
AU  - Poudel, A.
AU  - Sydoryk, Ihor
AU  - Ren, Weijun
AU  - Martin, Ruaridh M.
AU  - Tanner, David B.
AU  - Lazarević, Nenad
AU  - Petrović, Čedomir
AU  - Tanasković, Darko
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10987
AB  - Intermetallic narrow-gap semiconductors have been intensively explored due to their large thermoelectric power at low temperatures and a possible role of strong electronic correlations in their unusual thermodynamic and transport properties. Here we study the optical spectra and vibrational properties of FeGa3 single crystal. The optical conductivity indicates that FeGa3 has a direct band gap of ≈0.7 eV, consistent with density functional theory (DFT) calculations. Most importantly, we find a substantial spectral weight also below 0.4 eV, which is the energy of the indirect (charge) gap found in resistivity measurements and ab initio calculations. We find that the spectral weight below the gap decreases with increasing temperature, which indicates that it originates from the impurity states and not from the electronic correlations. Interestingly, we did not find any signatures of the impurity states in vibrational spectra. The infrared and Raman vibrational lines are narrow and weakly temperature dependent. The vibrational frequencies are in excellent agreement with our DFT calculations, implying a modest role of electronic correlations. Narrow Mössbauer spectral lines also indicate high crystallinity of the sample. © 2023 American Physical Society.
T2  - Physical Review B
T1  - Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa3
VL  - 107
IS  - 16
DO  - 10.1103/PhysRevB.107.165151
ER  - 

@article{
author = "Martin, Catalin and Martinez, V. A. and Opačić, Marko R. and Đurđić-Mijin, Sanja and Mitrić, Petar and Umićević, Ana and Poudel, A. and Sydoryk, Ihor and Ren, Weijun and Martin, Ruaridh M. and Tanner, David B. and Lazarević, Nenad and Petrović, Čedomir and Tanasković, Darko",
year = "2023",
abstract = "Intermetallic narrow-gap semiconductors have been intensively explored due to their large thermoelectric power at low temperatures and a possible role of strong electronic correlations in their unusual thermodynamic and transport properties. Here we study the optical spectra and vibrational properties of FeGa3 single crystal. The optical conductivity indicates that FeGa3 has a direct band gap of ≈0.7 eV, consistent with density functional theory (DFT) calculations. Most importantly, we find a substantial spectral weight also below 0.4 eV, which is the energy of the indirect (charge) gap found in resistivity measurements and ab initio calculations. We find that the spectral weight below the gap decreases with increasing temperature, which indicates that it originates from the impurity states and not from the electronic correlations. Interestingly, we did not find any signatures of the impurity states in vibrational spectra. The infrared and Raman vibrational lines are narrow and weakly temperature dependent. The vibrational frequencies are in excellent agreement with our DFT calculations, implying a modest role of electronic correlations. Narrow Mössbauer spectral lines also indicate high crystallinity of the sample. © 2023 American Physical Society.",
journal = "Physical Review B",
title = "Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa3",
volume = "107",
number = "16",
doi = "10.1103/PhysRevB.107.165151"
}

Martin, C., Martinez, V. A., Opačić, M. R., Đurđić-Mijin, S., Mitrić, P., Umićević, A., Poudel, A., Sydoryk, I., Ren, W., Martin, R. M., Tanner, D. B., Lazarević, N., Petrović, Č.,& Tanasković, D.. (2023). Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa3. in Physical Review B, 107(16).
https://doi.org/10.1103/PhysRevB.107.165151

Martin C, Martinez VA, Opačić MR, Đurđić-Mijin S, Mitrić P, Umićević A, Poudel A, Sydoryk I, Ren W, Martin RM, Tanner DB, Lazarević N, Petrović Č, Tanasković D. Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa3. in Physical Review B. 2023;107(16).
doi:10.1103/PhysRevB.107.165151 .

Martin, Catalin, Martinez, V. A., Opačić, Marko R., Đurđić-Mijin, Sanja, Mitrić, Petar, Umićević, Ana, Poudel, A., Sydoryk, Ihor, Ren, Weijun, Martin, Ruaridh M., Tanner, David B., Lazarević, Nenad, Petrović, Čedomir, Tanasković, Darko, "Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa3" in Physical Review B, 107, no. 16 (2023),
https://doi.org/10.1103/PhysRevB.107.165151 . .

TY  - CONF
AU  - Ivanovski, Valentin
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil
AU  - Umićević, Ana
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12796
AB  - In the present work, the electronic and optical properties of (B, TM) co-doped (
TM = Pt, Ta, V) anatase TiO 2 were investigated using modified density functional
theory (DFT) calculations, in order to provide insight into the synergistic effect of
co-doping with various elements on the photoactivity of TiO 2. We considered two
combinations for each co-doped sample, with TM atom replacing Ti atom and B
atom either replacing O atom or embedding interstitially into TiO 2 lattice. The
calculations showed that for all studied transition metals, the co-doping is more
favorable in the case of interstitially doped boron than for the substitutional one
and under the O-rich conditions. For the co-doped systems with B atom substitutionally replacing O atom, a small reduction of the band gap is observed in all the
investigated cases. In contrast, the results obtained for the co-doped systems with
boron embedded interstitially into TiO 2 lattice, exhibited no band gap narrowing.
However, in these systems, the doping induced localized states within the band gap,
which could enhance visible light absorption through a two step optical transition
from the valence to conduction band
C3  - BPU11 : 11th International Conference of the Balkan Physical Union : Book of abstracts
T1  - Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping
SP  - 199
EP  - 199
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12796
ER  - 

@conference{
author = "Ivanovski, Valentin and Belošević-Čavor, Jelena and Koteski, Vasil and Umićević, Ana",
year = "2022",
abstract = "In the present work, the electronic and optical properties of (B, TM) co-doped (
TM = Pt, Ta, V) anatase TiO 2 were investigated using modified density functional
theory (DFT) calculations, in order to provide insight into the synergistic effect of
co-doping with various elements on the photoactivity of TiO 2. We considered two
combinations for each co-doped sample, with TM atom replacing Ti atom and B
atom either replacing O atom or embedding interstitially into TiO 2 lattice. The
calculations showed that for all studied transition metals, the co-doping is more
favorable in the case of interstitially doped boron than for the substitutional one
and under the O-rich conditions. For the co-doped systems with B atom substitutionally replacing O atom, a small reduction of the band gap is observed in all the
investigated cases. In contrast, the results obtained for the co-doped systems with
boron embedded interstitially into TiO 2 lattice, exhibited no band gap narrowing.
However, in these systems, the doping induced localized states within the band gap,
which could enhance visible light absorption through a two step optical transition
from the valence to conduction band",
journal = "BPU11 : 11th International Conference of the Balkan Physical Union : Book of abstracts",
title = "Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping",
pages = "199-199",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12796"
}

Ivanovski, V., Belošević-Čavor, J., Koteski, V.,& Umićević, A.. (2022). Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping. in BPU11 : 11th International Conference of the Balkan Physical Union : Book of abstracts, 199-199.
https://hdl.handle.net/21.15107/rcub_vinar_12796

Ivanovski V, Belošević-Čavor J, Koteski V, Umićević A. Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping. in BPU11 : 11th International Conference of the Balkan Physical Union : Book of abstracts. 2022;:199-199.
https://hdl.handle.net/21.15107/rcub_vinar_12796 .

Ivanovski, Valentin, Belošević-Čavor, Jelena, Koteski, Vasil, Umićević, Ana, "Tailoring the photocatalytic properties of anatase TiO2 by B–TM (TM = Pt, Ta, V) co-doping" in BPU11 : 11th International Conference of the Balkan Physical Union : Book of abstracts (2022):199-199,
https://hdl.handle.net/21.15107/rcub_vinar_12796 .

TY  - JOUR
AU  - Dragojlović, Milijana
AU  - Milanović, Igor
AU  - Gradišek, Anton
AU  - Kurko, Sandra V.
AU  - Mitrić, Miodrag
AU  - Umićević, Ana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9087
AB  - LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC
T2  - International Journal of Hydrogen Energy
T1  - Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
VL  - 46
IS  - 24
SP  - 13070
EP  - 13081
DO  - 10.1016/j.ijhydene.2021.01.086
ER  - 

@article{
author = "Dragojlović, Milijana and Milanović, Igor and Gradišek, Anton and Kurko, Sandra V. and Mitrić, Miodrag and Umićević, Ana and Radaković, Jana and Batalović, Katarina",
year = "2021",
abstract = "LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study",
volume = "46",
number = "24",
pages = "13070-13081",
doi = "10.1016/j.ijhydene.2021.01.086"
}

Dragojlović, M., Milanović, I., Gradišek, A., Kurko, S. V., Mitrić, M., Umićević, A., Radaković, J.,& Batalović, K.. (2021). Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. in International Journal of Hydrogen Energy, 46(24), 13070-13081.
https://doi.org/10.1016/j.ijhydene.2021.01.086

Dragojlović M, Milanović I, Gradišek A, Kurko SV, Mitrić M, Umićević A, Radaković J, Batalović K. Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. in International Journal of Hydrogen Energy. 2021;46(24):13070-13081.
doi:10.1016/j.ijhydene.2021.01.086 .

Dragojlović, Milijana, Milanović, Igor, Gradišek, Anton, Kurko, Sandra V., Mitrić, Miodrag, Umićević, Ana, Radaković, Jana, Batalović, Katarina, "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study" in International Journal of Hydrogen Energy, 46, no. 24 (2021):13070-13081,
https://doi.org/10.1016/j.ijhydene.2021.01.086 . .

TY  - JOUR
AU  - Dragojlović, Milijana
AU  - Milanović, Igor
AU  - Gradišek, Anton
AU  - Kurko, Sandra V.
AU  - Mitrić, Miodrag
AU  - Umićević, Ana
AU  - Radaković, Jana
AU  - Batalović, Katarina
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9091
AB  - LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC
T2  - International Journal of Hydrogen Energy
T1  - Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study
VL  - 46
IS  - 24
SP  - 13070
EP  - 13081
DO  - 10.1016/j.ijhydene.2021.01.086
ER  - 

@article{
author = "Dragojlović, Milijana and Milanović, Igor and Gradišek, Anton and Kurko, Sandra V. and Mitrić, Miodrag and Umićević, Ana and Radaković, Jana and Batalović, Katarina",
year = "2021",
abstract = "LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis process. Quick mechanochemical synthesis of LiAlH4 + 5 wt% Fe2O3 led to the significant decrease of the hydrogen desorption temperature, and desorption of over 7 wt%H2 in the temperature range 143–154 °C. Density functional theory (DFT)-based calculations with Tran-Blaha modified Becke-Johnson functional (TBmBJ) address the electronic structure of LiAlH4 and Li3AlH6. 57Fe Mössbauer study shows the change in the oxidational state of iron during hydrogen desorption, while the 1H NMR study reveals the presence of paramagnetic species that affect relaxation. The electron transfer from hydrides is discussed as the proposed mechanism of destabilization of LiAlH4 + 5 wt% Fe2O3. © 2021 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study",
volume = "46",
number = "24",
pages = "13070-13081",
doi = "10.1016/j.ijhydene.2021.01.086"
}

Dragojlović, M., Milanović, I., Gradišek, A., Kurko, S. V., Mitrić, M., Umićević, A., Radaković, J.,& Batalović, K.. (2021). Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. in International Journal of Hydrogen Energy, 46(24), 13070-13081.
https://doi.org/10.1016/j.ijhydene.2021.01.086

Dragojlović M, Milanović I, Gradišek A, Kurko SV, Mitrić M, Umićević A, Radaković J, Batalović K. Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study. in International Journal of Hydrogen Energy. 2021;46(24):13070-13081.
doi:10.1016/j.ijhydene.2021.01.086 .

Dragojlović, Milijana, Milanović, Igor, Gradišek, Anton, Kurko, Sandra V., Mitrić, Miodrag, Umićević, Ana, Radaković, Jana, Batalović, Katarina, "Mechanochemical modification of LiAlH4 with Fe2O3 - A combined DFT and experimental study" in International Journal of Hydrogen Energy, 46, no. 24 (2021):13070-13081,
https://doi.org/10.1016/j.ijhydene.2021.01.086 . .

TY  - JOUR
AU  - Đolić, Maja B.
AU  - Karanac, Milica
AU  - Radovanović, Dragana
AU  - Umićević, Ana
AU  - Kapidžić, Ana
AU  - Veličković, Zlate S.
AU  - Marinković, Aleksandar D.
AU  - Kamberović, Željko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9655
AB  - Fly and bottom ash(es) are the most abundant generated by-products of coal combustion in thermal power plants. This investigation offers a sustainable solution of a double and circular use of industrial waste material in civil engineering practices; i.e., fly ash (FA) as an eco-efficiently, low-cost material for As(V) adsorption, as well as an additive in building materials. A goethite impregnated sample (FAG) was synthesized and optimized using the column precipitation procedure, then thoroughly, structurally and morphologically characterized using liquid nitrogen porosimetry (BET), X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM) and Mössbauer spectroscopy (MS) techniques. The data from the equilibrium adsorption were fitted by linear and non-linear isotherm models; the optimal capacity of FAG/As(V) removal was calculated from the Langmuir model at 31.742 mg g−1 for 45 °C. The kinetics of adsorption process has shown the pseudo-second-order kinetic model (PSO). The Weber-Morris model was applied to determine the intra-particle diffusion as a limiting step of reaction. The low pH dependant FAG leaching confirmed the efficient use of non-hazardous waste material in arsenic removal; furthermore, it also validated the new added value of the used/spent adsorbent as an adhesive in building materials possessing advanced mechanical properties. © 2021 Elsevier Ltd
T2  - Journal of Cleaner Production
T1  - Closing the loop: As(V) adsorption onto goethite impregnated coal-combustion fly ash as integral building materials
VL  - 303
SP  - 126924
DO  - 10.1016/j.jclepro.2021.126924
ER  - 

@article{
author = "Đolić, Maja B. and Karanac, Milica and Radovanović, Dragana and Umićević, Ana and Kapidžić, Ana and Veličković, Zlate S. and Marinković, Aleksandar D. and Kamberović, Željko",
year = "2021",
abstract = "Fly and bottom ash(es) are the most abundant generated by-products of coal combustion in thermal power plants. This investigation offers a sustainable solution of a double and circular use of industrial waste material in civil engineering practices; i.e., fly ash (FA) as an eco-efficiently, low-cost material for As(V) adsorption, as well as an additive in building materials. A goethite impregnated sample (FAG) was synthesized and optimized using the column precipitation procedure, then thoroughly, structurally and morphologically characterized using liquid nitrogen porosimetry (BET), X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM) and Mössbauer spectroscopy (MS) techniques. The data from the equilibrium adsorption were fitted by linear and non-linear isotherm models; the optimal capacity of FAG/As(V) removal was calculated from the Langmuir model at 31.742 mg g−1 for 45 °C. The kinetics of adsorption process has shown the pseudo-second-order kinetic model (PSO). The Weber-Morris model was applied to determine the intra-particle diffusion as a limiting step of reaction. The low pH dependant FAG leaching confirmed the efficient use of non-hazardous waste material in arsenic removal; furthermore, it also validated the new added value of the used/spent adsorbent as an adhesive in building materials possessing advanced mechanical properties. © 2021 Elsevier Ltd",
journal = "Journal of Cleaner Production",
title = "Closing the loop: As(V) adsorption onto goethite impregnated coal-combustion fly ash as integral building materials",
volume = "303",
pages = "126924",
doi = "10.1016/j.jclepro.2021.126924"
}

Đolić, M. B., Karanac, M., Radovanović, D., Umićević, A., Kapidžić, A., Veličković, Z. S., Marinković, A. D.,& Kamberović, Ž.. (2021). Closing the loop: As(V) adsorption onto goethite impregnated coal-combustion fly ash as integral building materials. in Journal of Cleaner Production, 303, 126924.
https://doi.org/10.1016/j.jclepro.2021.126924

Đolić MB, Karanac M, Radovanović D, Umićević A, Kapidžić A, Veličković ZS, Marinković AD, Kamberović Ž. Closing the loop: As(V) adsorption onto goethite impregnated coal-combustion fly ash as integral building materials. in Journal of Cleaner Production. 2021;303:126924.
doi:10.1016/j.jclepro.2021.126924 .

Đolić, Maja B., Karanac, Milica, Radovanović, Dragana, Umićević, Ana, Kapidžić, Ana, Veličković, Zlate S., Marinković, Aleksandar D., Kamberović, Željko, "Closing the loop: As(V) adsorption onto goethite impregnated coal-combustion fly ash as integral building materials" in Journal of Cleaner Production, 303 (2021):126924,
https://doi.org/10.1016/j.jclepro.2021.126924 . .

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Toprek, Dragan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8889
AB  - Substitutionally doped Bi2W1-xMxO6 (M = Mo, Cr, Fe, Zn; x = 0.125, 0,25, 0.5) is investigated using the density functional theory (DFT). For all the investigated transition metal dopants, the optical properties in the visible light range are improved over the undoped Bi2WO6. Irrespective of concentration, the lattice relaxation around the dopants is constrained to the first coordination shell. Mo, Fe, and Cr introduce localized defect states in the band gap, contributing to band gap narrowing. The localized states are hybridized between the impurity d–bands and host W 5d–and O 2p–states. Zn facilitates the reduction of the band gap by inducing a shift of the states near the top of the valence band toward higher energies. Our results suggest that Zn doping on the W lattice site may improve the photocatalytic properties of Bi2WO6 more than the other dopants.
T2  - Applied Surface Science
T1  - Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site
VL  - 515
SP  - 146036
DO  - 10.1016/j.apsusc.2020.146036
ER  - 

@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Ivanovski, Valentin N. and Umićević, Ana and Toprek, Dragan",
year = "2020",
abstract = "Substitutionally doped Bi2W1-xMxO6 (M = Mo, Cr, Fe, Zn; x = 0.125, 0,25, 0.5) is investigated using the density functional theory (DFT). For all the investigated transition metal dopants, the optical properties in the visible light range are improved over the undoped Bi2WO6. Irrespective of concentration, the lattice relaxation around the dopants is constrained to the first coordination shell. Mo, Fe, and Cr introduce localized defect states in the band gap, contributing to band gap narrowing. The localized states are hybridized between the impurity d–bands and host W 5d–and O 2p–states. Zn facilitates the reduction of the band gap by inducing a shift of the states near the top of the valence band toward higher energies. Our results suggest that Zn doping on the W lattice site may improve the photocatalytic properties of Bi2WO6 more than the other dopants.",
journal = "Applied Surface Science",
title = "Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site",
volume = "515",
pages = "146036",
doi = "10.1016/j.apsusc.2020.146036"
}

Koteski, V. J., Belošević-Čavor, J., Ivanovski, V. N., Umićević, A.,& Toprek, D.. (2020). Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site. in Applied Surface Science, 515, 146036.
https://doi.org/10.1016/j.apsusc.2020.146036

Koteski VJ, Belošević-Čavor J, Ivanovski VN, Umićević A, Toprek D. Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site. in Applied Surface Science. 2020;515:146036.
doi:10.1016/j.apsusc.2020.146036 .

Koteski, Vasil J., Belošević-Čavor, Jelena, Ivanovski, Valentin N., Umićević, Ana, Toprek, Dragan, "Ab initio calculations of the optical and electronic properties of Bi2WO6 doped with Mo, Cr, Fe, and Zn on the W–lattice site" in Applied Surface Science, 515 (2020):146036,
https://doi.org/10.1016/j.apsusc.2020.146036 . .

TY  - JOUR
AU  - Lazarević, Zorica Ž.
AU  - Križan, Gregor
AU  - Križan, Janez
AU  - Milutinović, Aleksandra N.
AU  - Ivanovski, Valentin N.
AU  - Mitrić, Miodrag
AU  - Gilić, Martina
AU  - Umićević, Ana
AU  - Kuryliszyn-Kudelska, Izabela
AU  - Romčević, Nebojša Ž.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8501
AB  - Lithium iron phosphate (LiFePO4, LFP) is one of the widely used cathode materials for rechargeable lithium ion batteries. LFP batteries are widely used for electric vehicles and backup power due to their important advantages such as low cost, lifetime, efficiency, and reliability. There are still several technical challenges that need to be addressed: The increase of energy density or further reduction of their final cost. This paper concerned with the characterization of carbon coated LiFePO4 nanopowder cathode materials produced under different conditions by pulse combustion for providing energy to the reactor for the synthesis. The reactor was built according to the principles of the thermoacoustic burner on the basis of the Helmholtz resonator. The investigated nanopowders are synthesized by complete and incomplete combustion and calcined at 700 °C. The obtained samples were characterized by X-ray diffraction, Fourier transform infrared, Raman, and Mössbauer spectroscopy. Observed low-Temperature magnetic phase transitions definitively identified the crystal phases. The morphology of samples was controlled by scanning electron microscopy. The aim of this work is to show that it is possible to achieve a desired crystal phase by pulse combustion in a relatively cheap and fast way. The extremely rapid synthesis of almost pure phase material is possible due to the reduction in size of interacting particles and to an enormous number of collisions between them as a result of strong turbulent flow associated with explosive combustion. © 2019 Author(s).
T2  - Journal of Applied Physics
T1  - Characterization of LiFePO4 samples obtained by pulse combustion under various conditions of synthesis
VL  - 126
IS  - 8
SP  - 085109
DO  - 10.1063/1.5100358
ER  - 

@article{
author = "Lazarević, Zorica Ž. and Križan, Gregor and Križan, Janez and Milutinović, Aleksandra N. and Ivanovski, Valentin N. and Mitrić, Miodrag and Gilić, Martina and Umićević, Ana and Kuryliszyn-Kudelska, Izabela and Romčević, Nebojša Ž.",
year = "2019",
abstract = "Lithium iron phosphate (LiFePO4, LFP) is one of the widely used cathode materials for rechargeable lithium ion batteries. LFP batteries are widely used for electric vehicles and backup power due to their important advantages such as low cost, lifetime, efficiency, and reliability. There are still several technical challenges that need to be addressed: The increase of energy density or further reduction of their final cost. This paper concerned with the characterization of carbon coated LiFePO4 nanopowder cathode materials produced under different conditions by pulse combustion for providing energy to the reactor for the synthesis. The reactor was built according to the principles of the thermoacoustic burner on the basis of the Helmholtz resonator. The investigated nanopowders are synthesized by complete and incomplete combustion and calcined at 700 °C. The obtained samples were characterized by X-ray diffraction, Fourier transform infrared, Raman, and Mössbauer spectroscopy. Observed low-Temperature magnetic phase transitions definitively identified the crystal phases. The morphology of samples was controlled by scanning electron microscopy. The aim of this work is to show that it is possible to achieve a desired crystal phase by pulse combustion in a relatively cheap and fast way. The extremely rapid synthesis of almost pure phase material is possible due to the reduction in size of interacting particles and to an enormous number of collisions between them as a result of strong turbulent flow associated with explosive combustion. © 2019 Author(s).",
journal = "Journal of Applied Physics",
title = "Characterization of LiFePO4 samples obtained by pulse combustion under various conditions of synthesis",
volume = "126",
number = "8",
pages = "085109",
doi = "10.1063/1.5100358"
}

Lazarević, Z. Ž., Križan, G., Križan, J., Milutinović, A. N., Ivanovski, V. N., Mitrić, M., Gilić, M., Umićević, A., Kuryliszyn-Kudelska, I.,& Romčević, N. Ž.. (2019). Characterization of LiFePO4 samples obtained by pulse combustion under various conditions of synthesis. in Journal of Applied Physics, 126(8), 085109.
https://doi.org/10.1063/1.5100358

Lazarević ZŽ, Križan G, Križan J, Milutinović AN, Ivanovski VN, Mitrić M, Gilić M, Umićević A, Kuryliszyn-Kudelska I, Romčević NŽ. Characterization of LiFePO4 samples obtained by pulse combustion under various conditions of synthesis. in Journal of Applied Physics. 2019;126(8):085109.
doi:10.1063/1.5100358 .

Lazarević, Zorica Ž., Križan, Gregor, Križan, Janez, Milutinović, Aleksandra N., Ivanovski, Valentin N., Mitrić, Miodrag, Gilić, Martina, Umićević, Ana, Kuryliszyn-Kudelska, Izabela, Romčević, Nebojša Ž., "Characterization of LiFePO4 samples obtained by pulse combustion under various conditions of synthesis" in Journal of Applied Physics, 126, no. 8 (2019):085109,
https://doi.org/10.1063/1.5100358 . .

TY  - JOUR
AU  - Ivanovski, Valentin N.
AU  - Belošević-Čavor, Jelena
AU  - Rajić, Vladimir
AU  - Umićević, Ana
AU  - Marković, Smilja
AU  - Kusigerski, Vladan
AU  - Mitrić, Miodrag
AU  - Koteski, Vasil J.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8515
AB  - In order to study the effect of Fe cation substitution on the local structure, defect formation, and hyperfine interactions in ZnO, Mössbauer spectroscopy measurements of the microwave processed Zn 1 - x Fe x O (x = 0.05, 0.10, 0.15, and 0.20) nanoparticles, together with ab initio calculations, were performed. Complementary information on the distribution of particle size and morphology, as well as magnetic properties, were obtained by X-ray diffraction, transmission electron microscopy, and squid-magnetometry. The selected model for analyzing the Mössbauer spectra of our samples is a distribution of quadrupole splittings. The fitting model with two Lorentz doublets was rejected due to its failure to include larger doublets. The Fe 3 + ions do not yield magnetic ordering in the samples at room temperature. The results from first-principles calculations confirm that the major component of the Mössbauer spectra corresponds to the Fe-alloyed ZnO with Zn vacancy in the next nearest neighbor environment. The magnetic measurements are consistent with the description of the distribution of iron ions over the randomly formed clusters in the ZnO host lattice. While at room temperature all the samples are paramagnetic, magnetic interactions cause a transition into a cluster spin-glass state at low temperatures. © 2019 Author(s).
T2  - Journal of Applied Physics
T1  - A study of defect structures in Fe-alloyed ZnO: Morphology, magnetism, and hyperfine interactions
VL  - 126
IS  - 12
SP  - 125703
DO  - 10.1063/1.5095837
ER  - 

@article{
author = "Ivanovski, Valentin N. and Belošević-Čavor, Jelena and Rajić, Vladimir and Umićević, Ana and Marković, Smilja and Kusigerski, Vladan and Mitrić, Miodrag and Koteski, Vasil J.",
year = "2019",
abstract = "In order to study the effect of Fe cation substitution on the local structure, defect formation, and hyperfine interactions in ZnO, Mössbauer spectroscopy measurements of the microwave processed Zn 1 - x Fe x O (x = 0.05, 0.10, 0.15, and 0.20) nanoparticles, together with ab initio calculations, were performed. Complementary information on the distribution of particle size and morphology, as well as magnetic properties, were obtained by X-ray diffraction, transmission electron microscopy, and squid-magnetometry. The selected model for analyzing the Mössbauer spectra of our samples is a distribution of quadrupole splittings. The fitting model with two Lorentz doublets was rejected due to its failure to include larger doublets. The Fe 3 + ions do not yield magnetic ordering in the samples at room temperature. The results from first-principles calculations confirm that the major component of the Mössbauer spectra corresponds to the Fe-alloyed ZnO with Zn vacancy in the next nearest neighbor environment. The magnetic measurements are consistent with the description of the distribution of iron ions over the randomly formed clusters in the ZnO host lattice. While at room temperature all the samples are paramagnetic, magnetic interactions cause a transition into a cluster spin-glass state at low temperatures. © 2019 Author(s).",
journal = "Journal of Applied Physics",
title = "A study of defect structures in Fe-alloyed ZnO: Morphology, magnetism, and hyperfine interactions",
volume = "126",
number = "12",
pages = "125703",
doi = "10.1063/1.5095837"
}

Ivanovski, V. N., Belošević-Čavor, J., Rajić, V., Umićević, A., Marković, S., Kusigerski, V., Mitrić, M.,& Koteski, V. J.. (2019). A study of defect structures in Fe-alloyed ZnO: Morphology, magnetism, and hyperfine interactions. in Journal of Applied Physics, 126(12), 125703.
https://doi.org/10.1063/1.5095837

Ivanovski VN, Belošević-Čavor J, Rajić V, Umićević A, Marković S, Kusigerski V, Mitrić M, Koteski VJ. A study of defect structures in Fe-alloyed ZnO: Morphology, magnetism, and hyperfine interactions. in Journal of Applied Physics. 2019;126(12):125703.
doi:10.1063/1.5095837 .

Ivanovski, Valentin N., Belošević-Čavor, Jelena, Rajić, Vladimir, Umićević, Ana, Marković, Smilja, Kusigerski, Vladan, Mitrić, Miodrag, Koteski, Vasil J., "A study of defect structures in Fe-alloyed ZnO: Morphology, magnetism, and hyperfine interactions" in Journal of Applied Physics, 126, no. 12 (2019):125703,
https://doi.org/10.1063/1.5095837 . .

TY  - JOUR
AU  - Rusmirović, Jelena D.
AU  - Obradović, Nina
AU  - Perendija, Jovana
AU  - Umićević, Ana
AU  - Kapidžić, Ana
AU  - Vlahović, Branislav
AU  - Pavlović, Vera P.
AU  - Marinković, Aleksandar D.
AU  - Pavlović, Vladimir B.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8096
AB  - Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-?-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g -1 for WL-?-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g -1 for Cd 2+ , Ni 2+ , phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-?-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-?-APS. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
T2  - Environmental Science and Pollution Research
T1  - Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal
VL  - 26
IS  - 12
SP  - 12379
EP  - 12398
DO  - 10.1007/s11356-019-04625-0
ER  - 

@article{
author = "Rusmirović, Jelena D. and Obradović, Nina and Perendija, Jovana and Umićević, Ana and Kapidžić, Ana and Vlahović, Branislav and Pavlović, Vera P. and Marinković, Aleksandar D. and Pavlović, Vladimir B.",
year = "2019",
abstract = "Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-?-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g -1 for WL-?-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g -1 for Cd 2+ , Ni 2+ , phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-?-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-?-APS. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.",
journal = "Environmental Science and Pollution Research",
title = "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal",
volume = "26",
number = "12",
pages = "12379-12398",
doi = "10.1007/s11356-019-04625-0"
}

Rusmirović, J. D., Obradović, N., Perendija, J., Umićević, A., Kapidžić, A., Vlahović, B., Pavlović, V. P., Marinković, A. D.,& Pavlović, V. B.. (2019). Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research, 26(12), 12379-12398.
https://doi.org/10.1007/s11356-019-04625-0

Rusmirović JD, Obradović N, Perendija J, Umićević A, Kapidžić A, Vlahović B, Pavlović VP, Marinković AD, Pavlović VB. Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research. 2019;26(12):12379-12398.
doi:10.1007/s11356-019-04625-0 .

Rusmirović, Jelena D., Obradović, Nina, Perendija, Jovana, Umićević, Ana, Kapidžić, Ana, Vlahović, Branislav, Pavlović, Vera P., Marinković, Aleksandar D., Pavlović, Vladimir B., "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal" in Environmental Science and Pollution Research, 26, no. 12 (2019):12379-12398,
https://doi.org/10.1007/s11356-019-04625-0 . .

TY  - JOUR
AU  - Rusmirović, Jelena D.
AU  - Obradović, Nina
AU  - Perendija, Jovana
AU  - Umićević, Ana
AU  - Kapidžić, Ana
AU  - Vlahović, Branislav
AU  - Pavlović, Vera P.
AU  - Marinković, Aleksandar D.
AU  - Pavlović, Vladimir B.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8101
AB  - Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-γ-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g−1 for WL-γ-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g−1 for Cd2+, Ni2+, phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-γ-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-γ-APS.
T2  - Environmental Science and Pollution Research
T1  - Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal
VL  - 26
IS  - 12
SP  - 12379
EP  - 12398
DO  - 10.1007/s11356-019-04625-0
ER  - 

@article{
author = "Rusmirović, Jelena D. and Obradović, Nina and Perendija, Jovana and Umićević, Ana and Kapidžić, Ana and Vlahović, Branislav and Pavlović, Vera P. and Marinković, Aleksandar D. and Pavlović, Vladimir B.",
year = "2019",
abstract = "Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-γ-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g−1 for WL-γ-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g−1 for Cd2+, Ni2+, phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-γ-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-γ-APS.",
journal = "Environmental Science and Pollution Research",
title = "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal",
volume = "26",
number = "12",
pages = "12379-12398",
doi = "10.1007/s11356-019-04625-0"
}

Rusmirović, J. D., Obradović, N., Perendija, J., Umićević, A., Kapidžić, A., Vlahović, B., Pavlović, V. P., Marinković, A. D.,& Pavlović, V. B.. (2019). Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research, 26(12), 12379-12398.
https://doi.org/10.1007/s11356-019-04625-0

Rusmirović JD, Obradović N, Perendija J, Umićević A, Kapidžić A, Vlahović B, Pavlović VP, Marinković AD, Pavlović VB. Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal. in Environmental Science and Pollution Research. 2019;26(12):12379-12398.
doi:10.1007/s11356-019-04625-0 .

Rusmirović, Jelena D., Obradović, Nina, Perendija, Jovana, Umićević, Ana, Kapidžić, Ana, Vlahović, Branislav, Pavlović, Vera P., Marinković, Aleksandar D., Pavlović, Vladimir B., "Controllable synthesis of Fe3O4-wollastonite adsorbents for efficient heavy metal ions/oxyanions removal" in Environmental Science and Pollution Research, 26, no. 12 (2019):12379-12398,
https://doi.org/10.1007/s11356-019-04625-0 . .

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
AU  - Umićević, Ana
AU  - Ivanovski, Valentin N.
PY  - 2018
UR  - http://linkinghub.elsevier.com/retrieve/pii/S0927025618303306
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7700
AB  - Density functional theory (DFT) calculations were performed to address the effects of 5d transition metals (TM) doping on the electronic structure properties of rutile TiO2, using both the modified Becke-Johnson (mBJ) and on-site hybrid functional. The calculations show that there is a reduction of band gap in almost all the investigated cases, except when TiO2is doped with Ta. Some of the investigated systems (Re, W, Os, Ir) exhibit pronounced spin polarization, mainly arising from the TM atoms. In addition, a large increase of band gap is observed, when switching from a 24-atoms to 48-atoms supercell, while further enlarging the supercell size doesn't affect the band gap significantly. Among the investigated transition metals, Pt and Ir are the best candidates for improving the photocatalytic properties of rutile TiO2through substitutional doping.
T2  - Computational Materials Science
T1  - Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2
VL  - 151
SP  - 328
EP  - 337
DO  - 10.1016/j.commatsci.2018.05.022
ER  - 

@article{
author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Umićević, Ana and Ivanovski, Valentin N.",
year = "2018",
abstract = "Density functional theory (DFT) calculations were performed to address the effects of 5d transition metals (TM) doping on the electronic structure properties of rutile TiO2, using both the modified Becke-Johnson (mBJ) and on-site hybrid functional. The calculations show that there is a reduction of band gap in almost all the investigated cases, except when TiO2is doped with Ta. Some of the investigated systems (Re, W, Os, Ir) exhibit pronounced spin polarization, mainly arising from the TM atoms. In addition, a large increase of band gap is observed, when switching from a 24-atoms to 48-atoms supercell, while further enlarging the supercell size doesn't affect the band gap significantly. Among the investigated transition metals, Pt and Ir are the best candidates for improving the photocatalytic properties of rutile TiO2through substitutional doping.",
journal = "Computational Materials Science",
title = "Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2",
volume = "151",
pages = "328-337",
doi = "10.1016/j.commatsci.2018.05.022"
}

Belošević-Čavor, J., Koteski, V. J., Umićević, A.,& Ivanovski, V. N.. (2018). Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2. in Computational Materials Science, 151, 328-337.
https://doi.org/10.1016/j.commatsci.2018.05.022

Belošević-Čavor J, Koteski VJ, Umićević A, Ivanovski VN. Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2. in Computational Materials Science. 2018;151:328-337.
doi:10.1016/j.commatsci.2018.05.022 .

Belošević-Čavor, Jelena, Koteski, Vasil J., Umićević, Ana, Ivanovski, Valentin N., "Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2" in Computational Materials Science, 151 (2018):328-337,
https://doi.org/10.1016/j.commatsci.2018.05.022 . .

TY  - CONF
AU  - Cekić, Božidar
AU  - Ivanovski, Valentin
AU  - Codescu, Mirela Maria
AU  - Umićević, Ana
AU  - Ćirić, Katarina
AU  - Manta, Eugen
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12487
AB  - In this paper, it is reported the structural and magnetic properties of Nd13.7Pr0.7Dy0.2Fe73.1Co6.3Ga0.4B5.6 and Nd7.7Pr0.7Dy0.2Fe79.1Co6.3Ga0.4B5.6 magnetic nanocomposites, synthesized by melt-spinning and annealing methods. The Nd-Fe-B ribbons are melt-spun at v=30 m/s in high vacuum and annealed at 715oC for 4 min. in argon. Furthermore, X-ray diffraction and transmission 57Fe Mössbauer spectra at RT are used to investigate the effects of substituent elements: Dy, Pr, Co, Ga on the hard magnetic properties and microstructure of both nanocomposites. Analysis of Mössbauer spectra for Nd13.7Pr0.7Dy0.2Fe73.1Co6.3Ga0.4B5.6 is done in terms of ten Zeeman sextets, one paramagnetic doublet related to Nd1.1Fe4B4 phase and two hyperfine magnetic fields distributions extracted from spectrum. Similar result of analysis of the second nanocomposite is obtained with eleven sextets, one doublet and one distribution. One sextet corresponds to α-Fe phase, while we have identified six iron sextets corresponding to the six distinct iron sites in the Nd2Fe14B structure: 16k1, 16k2, 8j1, 8j2, 4c and 4e. The three remaining sextets belong to Fe3B structure with three inequivalent Fe sites: FeI(8g), FeII(8g) and FeIII(8g). The eleventh sextet of Nd7.7Pr0.7Dy0.2Fe79.1Co6.3Ga0.4B5.6 belongs to FeB. All relevant parameters for both nanocomposites: magnetic hyperfine field, isomer shift and quadrupole splitting are determined for each of these sites. To highlight the thermally induced structural transformations, the quenched samples have been analysed by differential scanning calorimetry and thermo-magnetic measurements. The magnetic properties, measured at RT on the quenched and annealed ribbons, revealed the relationship between the alloy chemical composition and processing.
PB  - Materials Research Forum
C3  - RoPM AM 2017 : 5th International Conference on Powder Metallurgy & Advanced Materials
T1  - Mössbauer spectroscopic analysis of (Nd,Pr,Dy)2(Fe,Co,Ga)14B/α-Fe permanent magnetic nanocomposites
VL  - 8
SP  - 70
EP  - 79
DO  - 10.21741/9781945291999-8
ER  - 

@conference{
author = "Cekić, Božidar and Ivanovski, Valentin and Codescu, Mirela Maria and Umićević, Ana and Ćirić, Katarina and Manta, Eugen",
year = "2018",
abstract = "In this paper, it is reported the structural and magnetic properties of Nd13.7Pr0.7Dy0.2Fe73.1Co6.3Ga0.4B5.6 and Nd7.7Pr0.7Dy0.2Fe79.1Co6.3Ga0.4B5.6 magnetic nanocomposites, synthesized by melt-spinning and annealing methods. The Nd-Fe-B ribbons are melt-spun at v=30 m/s in high vacuum and annealed at 715oC for 4 min. in argon. Furthermore, X-ray diffraction and transmission 57Fe Mössbauer spectra at RT are used to investigate the effects of substituent elements: Dy, Pr, Co, Ga on the hard magnetic properties and microstructure of both nanocomposites. Analysis of Mössbauer spectra for Nd13.7Pr0.7Dy0.2Fe73.1Co6.3Ga0.4B5.6 is done in terms of ten Zeeman sextets, one paramagnetic doublet related to Nd1.1Fe4B4 phase and two hyperfine magnetic fields distributions extracted from spectrum. Similar result of analysis of the second nanocomposite is obtained with eleven sextets, one doublet and one distribution. One sextet corresponds to α-Fe phase, while we have identified six iron sextets corresponding to the six distinct iron sites in the Nd2Fe14B structure: 16k1, 16k2, 8j1, 8j2, 4c and 4e. The three remaining sextets belong to Fe3B structure with three inequivalent Fe sites: FeI(8g), FeII(8g) and FeIII(8g). The eleventh sextet of Nd7.7Pr0.7Dy0.2Fe79.1Co6.3Ga0.4B5.6 belongs to FeB. All relevant parameters for both nanocomposites: magnetic hyperfine field, isomer shift and quadrupole splitting are determined for each of these sites. To highlight the thermally induced structural transformations, the quenched samples have been analysed by differential scanning calorimetry and thermo-magnetic measurements. The magnetic properties, measured at RT on the quenched and annealed ribbons, revealed the relationship between the alloy chemical composition and processing.",
publisher = "Materials Research Forum",
journal = "RoPM AM 2017 : 5th International Conference on Powder Metallurgy & Advanced Materials",
title = "Mössbauer spectroscopic analysis of (Nd,Pr,Dy)2(Fe,Co,Ga)14B/α-Fe permanent magnetic nanocomposites",
volume = "8",
pages = "70-79",
doi = "10.21741/9781945291999-8"
}

Cekić, B., Ivanovski, V., Codescu, M. M., Umićević, A., Ćirić, K.,& Manta, E.. (2018). Mössbauer spectroscopic analysis of (Nd,Pr,Dy)2(Fe,Co,Ga)14B/α-Fe permanent magnetic nanocomposites. in RoPM AM 2017 : 5th International Conference on Powder Metallurgy & Advanced Materials
Materials Research Forum., 8, 70-79.
https://doi.org/10.21741/9781945291999-8

Cekić B, Ivanovski V, Codescu MM, Umićević A, Ćirić K, Manta E. Mössbauer spectroscopic analysis of (Nd,Pr,Dy)2(Fe,Co,Ga)14B/α-Fe permanent magnetic nanocomposites. in RoPM AM 2017 : 5th International Conference on Powder Metallurgy & Advanced Materials. 2018;8:70-79.
doi:10.21741/9781945291999-8 .

Cekić, Božidar, Ivanovski, Valentin, Codescu, Mirela Maria, Umićević, Ana, Ćirić, Katarina, Manta, Eugen, "Mössbauer spectroscopic analysis of (Nd,Pr,Dy)2(Fe,Co,Ga)14B/α-Fe permanent magnetic nanocomposites" in RoPM AM 2017 : 5th International Conference on Powder Metallurgy & Advanced Materials, 8 (2018):70-79,
https://doi.org/10.21741/9781945291999-8 . .

TY  - JOUR
AU  - Lazarević, Zorica Ž.
AU  - Jovalekić, Čedomir
AU  - Gilic, Martina
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Sekulić, Dalibor L.
AU  - Romčević, Nebojša Ž.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1778
AB  - Yttrium orthoferrite (YFeO3) powder was prepared by a mechanochemical synthesis from a mixture of Y2O3 and alpha-Fe2O3 powders in a planetary ball mill for 2.5 h. The obtained YFeO3 powder sample was characterized by X-ray diffraction (XRD), Raman and infrared spectroscopy. The average crystallite size calculated by the Scherrer equation was 12 nm. The Mossbauer spectroscopy at room temperature confirms the superparamagnetic character of YFeO3 orthoferrite sample.
T2  - Science of Sintering
T1  - Yttrium Orthoferrite Powder Obtained by the Mechanochemical Synthesis
VL  - 49
IS  - 3
SP  - 277
EP  - 284
DO  - 10.2298/SOS1703277L
ER  - 

@article{
author = "Lazarević, Zorica Ž. and Jovalekić, Čedomir and Gilic, Martina and Ivanovski, Valentin N. and Umićević, Ana and Sekulić, Dalibor L. and Romčević, Nebojša Ž.",
year = "2017",
abstract = "Yttrium orthoferrite (YFeO3) powder was prepared by a mechanochemical synthesis from a mixture of Y2O3 and alpha-Fe2O3 powders in a planetary ball mill for 2.5 h. The obtained YFeO3 powder sample was characterized by X-ray diffraction (XRD), Raman and infrared spectroscopy. The average crystallite size calculated by the Scherrer equation was 12 nm. The Mossbauer spectroscopy at room temperature confirms the superparamagnetic character of YFeO3 orthoferrite sample.",
journal = "Science of Sintering",
title = "Yttrium Orthoferrite Powder Obtained by the Mechanochemical Synthesis",
volume = "49",
number = "3",
pages = "277-284",
doi = "10.2298/SOS1703277L"
}

Lazarević, Z. Ž., Jovalekić, Č., Gilic, M., Ivanovski, V. N., Umićević, A., Sekulić, D. L.,& Romčević, N. Ž.. (2017). Yttrium Orthoferrite Powder Obtained by the Mechanochemical Synthesis. in Science of Sintering, 49(3), 277-284.
https://doi.org/10.2298/SOS1703277L

Lazarević ZŽ, Jovalekić Č, Gilic M, Ivanovski VN, Umićević A, Sekulić DL, Romčević NŽ. Yttrium Orthoferrite Powder Obtained by the Mechanochemical Synthesis. in Science of Sintering. 2017;49(3):277-284.
doi:10.2298/SOS1703277L .

Lazarević, Zorica Ž., Jovalekić, Čedomir, Gilic, Martina, Ivanovski, Valentin N., Umićević, Ana, Sekulić, Dalibor L., Romčević, Nebojša Ž., "Yttrium Orthoferrite Powder Obtained by the Mechanochemical Synthesis" in Science of Sintering, 49, no. 3 (2017):277-284,
https://doi.org/10.2298/SOS1703277L . .

TY  - JOUR
AU  - Toprek, Dragan
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1834
AB  - In this paper we investigated the effects of Fe-doping of the anatase TiO2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and were carried out by using Troullier-Martins pseudopotentials for the 12-electron valence configuration (3s(2)3p(6)3d(2)4s(2)) of Ti atom, 6-electron valence configuration (2s(2)p(4)) of O atom and 8-electron valence configuration (3d(6)4s(2)) of Fe atom. We used a double- zeta basis set including polarization functions. All calculations were spin-polarized. The mechanism of narrowing the band gap and increasing the photocatalytic activity in the visible light region, of the doped TiO2 is discussed by investigating the density of state. The band gap decreases as the concentration of the dopant increases. The Partial Density of States (PDOS) is not the same in the case of spin-up state or spin-down state. Enhanced optical absorption, for light polarized in the z direction (parallel to the surface normal) is clearly observed for Fe doped as compared to the pure anatase TiO2 and the optical absorption is found to increase with the increase in the Fe concentration. The DFT results indicate that the source of the increasing photocatalytic activity in the visible light region of the Fe doped material is due to the introduction of additional electronic states within the band gap. Since the Fe atoms are more stable in Ti substitutional lattice positions for the entire range of Fermi energy E-F over the band gap, only this substitutional position is considered. We hope that our results will highlight a route to improved electronic and optical properties of anatase TiO2 for industrial applications. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Computational and Theoretical Chemistry
T1  - Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface
VL  - 1120
SP  - 17
EP  - 23
DO  - 10.1016/j.comptc.2017.09.024
ER  - 

@article{
author = "Toprek, Dragan and Koteski, Vasil J. and Belošević-Čavor, Jelena and Ivanovski, Valentin N. and Umićević, Ana",
year = "2017",
abstract = "In this paper we investigated the effects of Fe-doping of the anatase TiO2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and were carried out by using Troullier-Martins pseudopotentials for the 12-electron valence configuration (3s(2)3p(6)3d(2)4s(2)) of Ti atom, 6-electron valence configuration (2s(2)p(4)) of O atom and 8-electron valence configuration (3d(6)4s(2)) of Fe atom. We used a double- zeta basis set including polarization functions. All calculations were spin-polarized. The mechanism of narrowing the band gap and increasing the photocatalytic activity in the visible light region, of the doped TiO2 is discussed by investigating the density of state. The band gap decreases as the concentration of the dopant increases. The Partial Density of States (PDOS) is not the same in the case of spin-up state or spin-down state. Enhanced optical absorption, for light polarized in the z direction (parallel to the surface normal) is clearly observed for Fe doped as compared to the pure anatase TiO2 and the optical absorption is found to increase with the increase in the Fe concentration. The DFT results indicate that the source of the increasing photocatalytic activity in the visible light region of the Fe doped material is due to the introduction of additional electronic states within the band gap. Since the Fe atoms are more stable in Ti substitutional lattice positions for the entire range of Fermi energy E-F over the band gap, only this substitutional position is considered. We hope that our results will highlight a route to improved electronic and optical properties of anatase TiO2 for industrial applications. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Computational and Theoretical Chemistry",
title = "Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface",
volume = "1120",
pages = "17-23",
doi = "10.1016/j.comptc.2017.09.024"
}

Toprek, D., Koteski, V. J., Belošević-Čavor, J., Ivanovski, V. N.,& Umićević, A.. (2017). Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface. in Computational and Theoretical Chemistry, 1120, 17-23.
https://doi.org/10.1016/j.comptc.2017.09.024

Toprek D, Koteski VJ, Belošević-Čavor J, Ivanovski VN, Umićević A. Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface. in Computational and Theoretical Chemistry. 2017;1120:17-23.
doi:10.1016/j.comptc.2017.09.024 .

Toprek, Dragan, Koteski, Vasil J., Belošević-Čavor, Jelena, Ivanovski, Valentin N., Umićević, Ana, "Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface" in Computational and Theoretical Chemistry, 1120 (2017):17-23,
https://doi.org/10.1016/j.comptc.2017.09.024 . .

TY  - JOUR
AU  - Radaković, Jana
AU  - Batalović, Katarina
AU  - Umićević, Ana
AU  - Miletić, Goran I.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1772
AB  - Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L) APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for alpha - GT beta transition were calculated. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement between present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo5. Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5
VL  - 726
SP  - 1085
EP  - 1091
DO  - 10.1016/j.jallcom.2017.08.056
ER  - 

@article{
author = "Radaković, Jana and Batalović, Katarina and Umićević, Ana and Miletić, Goran I.",
year = "2017",
abstract = "Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L) APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for alpha - GT beta transition were calculated. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement between present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo5. Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5",
volume = "726",
pages = "1085-1091",
doi = "10.1016/j.jallcom.2017.08.056"
}

Radaković, J., Batalović, K., Umićević, A.,& Miletić, G. I.. (2017). Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds, 726, 1085-1091.
https://doi.org/10.1016/j.jallcom.2017.08.056

Radaković J, Batalović K, Umićević A, Miletić GI. Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds. 2017;726:1085-1091.
doi:10.1016/j.jallcom.2017.08.056 .

Radaković, Jana, Batalović, Katarina, Umićević, Ana, Miletić, Goran I., "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5" in Journal of Alloys and Compounds, 726 (2017):1085-1091,
https://doi.org/10.1016/j.jallcom.2017.08.056 . .

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Umićević, Ana
AU  - Ivanovski, Valentin N.
AU  - Toprek, Dragan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1721
AB  - Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Applied Surface Science
T1  - Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study
VL  - 425
SP  - 1095
EP  - 1100
DO  - 10.1016/j.apsusc.2017.07.064
ER  - 

@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Umićević, Ana and Ivanovski, Valentin N. and Toprek, Dragan",
year = "2017",
abstract = "Substitutionally and interstitially Cu/Nco-doped anatase TiO2(101) surface is investigated by using density functional theory (DFT) calculations. The results suggest improved visible light photocatalytic activity over undoped anatase TiO2. Sizable lattice relaxation around the dopants is observed, followed by a formation of N-O bond. Depending on the local arrangement of atoms, localized states above the valence band maximum, deep into the band gap, and below the conduction band minimum are found. In addition, our calculation also predict band gap narrowing. The hybridization of the Cu 3d and N 2p states within the band gap and the other electronic and optical properties suggest a synergistic effect of the dopants in the enhancement of the visible light absorption on the (101) anatase surface. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Applied Surface Science",
title = "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study",
volume = "425",
pages = "1095-1100",
doi = "10.1016/j.apsusc.2017.07.064"
}

Koteski, V. J., Belošević-Čavor, J., Umićević, A., Ivanovski, V. N.,& Toprek, D.. (2017). Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science, 425, 1095-1100.
https://doi.org/10.1016/j.apsusc.2017.07.064

Koteski VJ, Belošević-Čavor J, Umićević A, Ivanovski VN, Toprek D. Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study. in Applied Surface Science. 2017;425:1095-1100.
doi:10.1016/j.apsusc.2017.07.064 .

Koteski, Vasil J., Belošević-Čavor, Jelena, Umićević, Ana, Ivanovski, Valentin N., Toprek, Dragan, "Improving the photocatalytic properties of anatase TiO2(101) surface by co-doping with Cu and N: Ab initio study" in Applied Surface Science, 425 (2017):1095-1100,
https://doi.org/10.1016/j.apsusc.2017.07.064 . .

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
AU  - Mahnke, Heinz-Eberhard
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1688
AB  - Magnetic ground states, local crystallographic environment of Fe, and hyperfine interaction parameters in tetragonal FeX (X = S, Se, Te) are investigated by means of density functional theory (DFT) calculations using augmented plane waves plus local orbitals (APW + lo) method. We use several different magnetic configurations to evaluate the magnetic and electronic properties of this system, as well as the hyperfine interaction parameters at Fe lattice site. The results obtained for the ground state collinear anti-ferromagnetic arrangement relatively well reproduce the quadrupole splitting and isomer shifts from the available Mossbauer measurements. The Baders atoms in molecule charge density analysis indicates bonding of closed-shell type and a sizable charge transfer from Fe to X. The system properties are sensitive to the structural optimization of the position of the chalcogen atom with respect to the iron plane. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Magnetism and Magnetic Materials
T1  - First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding
VL  - 441
SP  - 769
EP  - 775
DO  - 10.1016/j.jmmm.2017.06.092
ER  - 

@article{
author = "Koteski, Vasil J. and Ivanovski, Valentin N. and Umićević, Ana and Belošević-Čavor, Jelena and Toprek, Dragan and Mahnke, Heinz-Eberhard",
year = "2017",
abstract = "Magnetic ground states, local crystallographic environment of Fe, and hyperfine interaction parameters in tetragonal FeX (X = S, Se, Te) are investigated by means of density functional theory (DFT) calculations using augmented plane waves plus local orbitals (APW + lo) method. We use several different magnetic configurations to evaluate the magnetic and electronic properties of this system, as well as the hyperfine interaction parameters at Fe lattice site. The results obtained for the ground state collinear anti-ferromagnetic arrangement relatively well reproduce the quadrupole splitting and isomer shifts from the available Mossbauer measurements. The Baders atoms in molecule charge density analysis indicates bonding of closed-shell type and a sizable charge transfer from Fe to X. The system properties are sensitive to the structural optimization of the position of the chalcogen atom with respect to the iron plane. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Magnetism and Magnetic Materials",
title = "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding",
volume = "441",
pages = "769-775",
doi = "10.1016/j.jmmm.2017.06.092"
}

Koteski, V. J., Ivanovski, V. N., Umićević, A., Belošević-Čavor, J., Toprek, D.,& Mahnke, H.. (2017). First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials, 441, 769-775.
https://doi.org/10.1016/j.jmmm.2017.06.092

Koteski VJ, Ivanovski VN, Umićević A, Belošević-Čavor J, Toprek D, Mahnke H. First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding. in Journal of Magnetism and Magnetic Materials. 2017;441:769-775.
doi:10.1016/j.jmmm.2017.06.092 .

Koteski, Vasil J., Ivanovski, Valentin N., Umićević, Ana, Belošević-Čavor, Jelena, Toprek, Dragan, Mahnke, Heinz-Eberhard, "First-principles calculations of tetragonal FeX (X = S, Se, Te): Magnetism, hyperfine-interaction, and bonding" in Journal of Magnetism and Magnetic Materials, 441 (2017):769-775,
https://doi.org/10.1016/j.jmmm.2017.06.092 . .

TY  - JOUR
AU  - Jugović, Dragana
AU  - Mitrić, Miodrag
AU  - Milović, Miloš
AU  - Cvjetićanin, Nikola
AU  - Jokić, Bojan M.
AU  - Umićević, Ana
AU  - Uskoković, Dragan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1401
AB  - Low intrinsic electronic conductivity is the main disadvantage of LiFePO4 when used as a cathode material in lithium ion batteries. The paper offers experimental proofs of the theoretical prediction that fluorine doping of LiFePO4 can enhance its electrical conductivity. The LiFePO4 and fluorine-doped LiFePO4 olivine type, carbon free powders are synthesized and examined. The crystal structure refinements in the Pnma space group reveal that doping with fluorine ions preserves the olivine structure, while reducing both the lattice parameters and the antisite defect, and increasing the crystallite size. A small amount of incorporated fluorine enhances the electrical conductivity from 4.6x10(-7) S cm(-1) to 2.3x10(-6) S cm(-1) and has a positive impact on the electrochemical performance. Several spectroscopy techniques (Mossbauer, FTIR, and Raman) reveal differences between the two powders and additionally support the findings of both the Rietveld refinement and the conductivity measurements.
T2  - Ceramics International
T1  - The influence of fluorine doping on the structural and electrical properties of the LiFePO4 powder
VL  - 43
IS  - 3
SP  - 3224
EP  - 3230
DO  - 10.1016/j.ceramint.2016.11.149
ER  - 

@article{
author = "Jugović, Dragana and Mitrić, Miodrag and Milović, Miloš and Cvjetićanin, Nikola and Jokić, Bojan M. and Umićević, Ana and Uskoković, Dragan",
year = "2017",
abstract = "Low intrinsic electronic conductivity is the main disadvantage of LiFePO4 when used as a cathode material in lithium ion batteries. The paper offers experimental proofs of the theoretical prediction that fluorine doping of LiFePO4 can enhance its electrical conductivity. The LiFePO4 and fluorine-doped LiFePO4 olivine type, carbon free powders are synthesized and examined. The crystal structure refinements in the Pnma space group reveal that doping with fluorine ions preserves the olivine structure, while reducing both the lattice parameters and the antisite defect, and increasing the crystallite size. A small amount of incorporated fluorine enhances the electrical conductivity from 4.6x10(-7) S cm(-1) to 2.3x10(-6) S cm(-1) and has a positive impact on the electrochemical performance. Several spectroscopy techniques (Mossbauer, FTIR, and Raman) reveal differences between the two powders and additionally support the findings of both the Rietveld refinement and the conductivity measurements.",
journal = "Ceramics International",
title = "The influence of fluorine doping on the structural and electrical properties of the LiFePO4 powder",
volume = "43",
number = "3",
pages = "3224-3230",
doi = "10.1016/j.ceramint.2016.11.149"
}

Jugović, D., Mitrić, M., Milović, M., Cvjetićanin, N., Jokić, B. M., Umićević, A.,& Uskoković, D.. (2017). The influence of fluorine doping on the structural and electrical properties of the LiFePO4 powder. in Ceramics International, 43(3), 3224-3230.
https://doi.org/10.1016/j.ceramint.2016.11.149

Jugović D, Mitrić M, Milović M, Cvjetićanin N, Jokić BM, Umićević A, Uskoković D. The influence of fluorine doping on the structural and electrical properties of the LiFePO4 powder. in Ceramics International. 2017;43(3):3224-3230.
doi:10.1016/j.ceramint.2016.11.149 .

Jugović, Dragana, Mitrić, Miodrag, Milović, Miloš, Cvjetićanin, Nikola, Jokić, Bojan M., Umićević, Ana, Uskoković, Dragan, "The influence of fluorine doping on the structural and electrical properties of the LiFePO4 powder" in Ceramics International, 43, no. 3 (2017):3224-3230,
https://doi.org/10.1016/j.ceramint.2016.11.149 . .

TY  - JOUR
AU  - Umićević, Ana
AU  - Mahnke, Heinz-Eberhard
AU  - Belošević-Čavor, Jelena
AU  - Cekić, Božidar Đ.
AU  - Schumacher, Gerhard
AU  - Mađarević, Ivan
AU  - Koteski, Vasil J.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7091
AB  - X-ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni3Al. The site occupation preference and the measured distances between the refractory elements as dopants and the nearest host atoms are compared with the results of ab initio calculations within the density functional theory. Combined experimental and theoretical results indicate that Mo, Hf, W and Re atoms reside on the Al sublattice in Ni3Al, while Ru atoms occupy the Ni sublattice. A more pronounced lattice relaxation was detected in the case of Hf and Ru doping, with a strong outward relaxation of the nearest Ni and Al atoms.
T2  - Journal of Synchrotron Radiation
T1  - Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al
VL  - 23
SP  - 286
EP  - 292
DO  - 10.1107/S1600577515020688
ER  - 

@article{
author = "Umićević, Ana and Mahnke, Heinz-Eberhard and Belošević-Čavor, Jelena and Cekić, Božidar Đ. and Schumacher, Gerhard and Mađarević, Ivan and Koteski, Vasil J.",
year = "2016",
abstract = "X-ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni3Al. The site occupation preference and the measured distances between the refractory elements as dopants and the nearest host atoms are compared with the results of ab initio calculations within the density functional theory. Combined experimental and theoretical results indicate that Mo, Hf, W and Re atoms reside on the Al sublattice in Ni3Al, while Ru atoms occupy the Ni sublattice. A more pronounced lattice relaxation was detected in the case of Hf and Ru doping, with a strong outward relaxation of the nearest Ni and Al atoms.",
journal = "Journal of Synchrotron Radiation",
title = "Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al",
volume = "23",
pages = "286-292",
doi = "10.1107/S1600577515020688"
}

Umićević, A., Mahnke, H., Belošević-Čavor, J., Cekić, B. Đ., Schumacher, G., Mađarević, I.,& Koteski, V. J.. (2016). Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al. in Journal of Synchrotron Radiation, 23, 286-292.
https://doi.org/10.1107/S1600577515020688

Umićević A, Mahnke H, Belošević-Čavor J, Cekić BĐ, Schumacher G, Mađarević I, Koteski VJ. Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al. in Journal of Synchrotron Radiation. 2016;23:286-292.
doi:10.1107/S1600577515020688 .

Umićević, Ana, Mahnke, Heinz-Eberhard, Belošević-Čavor, Jelena, Cekić, Božidar Đ., Schumacher, Gerhard, Mađarević, Ivan, Koteski, Vasil J., "Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al" in Journal of Synchrotron Radiation, 23 (2016):286-292,
https://doi.org/10.1107/S1600577515020688 . .

TY  - CONF
AU  - Jugović, Dragana
AU  - Mitrić, Miodrag
AU  - Milović, Miloš
AU  - Cvjetićanin, Nikola
AU  - Jokić, Bojan M.
AU  - Umićević, Ana
AU  - Uskoković, Dragan
PY  - 2016
UR  - http://dais.sanu.ac.rs/123456789/898
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7555
AB  - Low intrinsic electronic conductivity is the main weakness of LiFePO4 for the use as cathode material in lithium ion batteries. Here is presented an experimental proof of the theoretical prediction that fluorine doping of LiFePO4 can enhance its electrical conductivity. LiFePO4 and fluorine-doped LiFePO4 olivine type, carbon-free powders are synthesized and examined. Crystal structure refinements in the space group Pnma reveal that doping with fluorine ions preserves olivine structure with the reduction of both the lattice parameters and the antisite defect, and an increase of a crystallite size. A small amount of incorporated fluorine enhances electrical conductivity from 4.6 × 10-7 Scm-1 to 2.3 × 10-6 Scm-1 and has positive impact on the electrochemical performances. Several spectroscopy techniques (Mössbauer, FTIR, and Raman) disclose differences between two powders and additionally support the findings of both the Rietveld refinement and the conductivity measurements.
PB  - Belgrade : Materials Research Society of Serbia
C3  - YUCOMAT 2016 : 18th Annual Conference YUCOMAT 2016 : programme and the book of abstracts; September 5-10, Herceg Novi
T1  - The influence of fluorine doping on the structural and the electrical properties of LiFePO4 powder
SP  - 35
EP  - 35
UR  - https://hdl.handle.net/21.15107/rcub_vinar_7555
ER  - 

@conference{
author = "Jugović, Dragana and Mitrić, Miodrag and Milović, Miloš and Cvjetićanin, Nikola and Jokić, Bojan M. and Umićević, Ana and Uskoković, Dragan",
year = "2016",
abstract = "Low intrinsic electronic conductivity is the main weakness of LiFePO4 for the use as cathode material in lithium ion batteries. Here is presented an experimental proof of the theoretical prediction that fluorine doping of LiFePO4 can enhance its electrical conductivity. LiFePO4 and fluorine-doped LiFePO4 olivine type, carbon-free powders are synthesized and examined. Crystal structure refinements in the space group Pnma reveal that doping with fluorine ions preserves olivine structure with the reduction of both the lattice parameters and the antisite defect, and an increase of a crystallite size. A small amount of incorporated fluorine enhances electrical conductivity from 4.6 × 10-7 Scm-1 to 2.3 × 10-6 Scm-1 and has positive impact on the electrochemical performances. Several spectroscopy techniques (Mössbauer, FTIR, and Raman) disclose differences between two powders and additionally support the findings of both the Rietveld refinement and the conductivity measurements.",
publisher = "Belgrade : Materials Research Society of Serbia",
journal = "YUCOMAT 2016 : 18th Annual Conference YUCOMAT 2016 : programme and the book of abstracts; September 5-10, Herceg Novi",
title = "The influence of fluorine doping on the structural and the electrical properties of LiFePO4 powder",
pages = "35-35",
url = "https://hdl.handle.net/21.15107/rcub_vinar_7555"
}

Jugović, D., Mitrić, M., Milović, M., Cvjetićanin, N., Jokić, B. M., Umićević, A.,& Uskoković, D.. (2016). The influence of fluorine doping on the structural and the electrical properties of LiFePO4 powder. in YUCOMAT 2016 : 18th Annual Conference YUCOMAT 2016 : programme and the book of abstracts; September 5-10, Herceg Novi
Belgrade : Materials Research Society of Serbia., 35-35.
https://hdl.handle.net/21.15107/rcub_vinar_7555

Jugović D, Mitrić M, Milović M, Cvjetićanin N, Jokić BM, Umićević A, Uskoković D. The influence of fluorine doping on the structural and the electrical properties of LiFePO4 powder. in YUCOMAT 2016 : 18th Annual Conference YUCOMAT 2016 : programme and the book of abstracts; September 5-10, Herceg Novi. 2016;:35-35.
https://hdl.handle.net/21.15107/rcub_vinar_7555 .

Jugović, Dragana, Mitrić, Miodrag, Milović, Miloš, Cvjetićanin, Nikola, Jokić, Bojan M., Umićević, Ana, Uskoković, Dragan, "The influence of fluorine doping on the structural and the electrical properties of LiFePO4 powder" in YUCOMAT 2016 : 18th Annual Conference YUCOMAT 2016 : programme and the book of abstracts; September 5-10, Herceg Novi (2016):35-35,
https://hdl.handle.net/21.15107/rcub_vinar_7555 .

TY  - JOUR
AU  - Ivanovski, Valentin N.
AU  - Cekić, Božidar Đ.
AU  - Umićević, Ana
AU  - Barudžija, Tanja
AU  - Schumacher, G.
AU  - Mađarević, Ivan
AU  - Koteski, Vasil J.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/249
AB  - Perturbed angular correlation measurements of the hyperfine interactions of the Ta-181 probe in the polycrystalline intermetallic Ni3Al doped with 0.5 and 5 at.% Hf were performed in the temperature range 78-1230 K. The observed local hyperfine fields at the Hf-181/Ta-181 probe showed that Hf atoms are substituting on Al sites in the L1(2) structure of Ni3Al. The two minor electric quadrupole interactions that were found for each Ni3Al alloy are discussed taking into account the L1(2) cubic structure and its two tetragonal distortions: D0(22) and L6(0). The presence of two tetragonal transformations of the parent cubic L1(2) lattice in 0.5 at.% Hf and 5 at.% Hf doped Ni3Al was revealed by X-ray diffraction. The ab initio calculations, performed with the projector augmented wave method correctly reproduce the experimental results and enable discussion on the structural and electronic properties of the polycrystalline alloys. The experimental and theoretical investigations showed that hafnium additions prefer aluminum sites in Ni3Al. (C) 2014 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Site preference of Hf dopant in Ni3Al alloys: A perturbed angular correlation study
VL  - 622
SP  - 541
EP  - 547
DO  - 10.1016/j.jallcom.2014.10.132
ER  - 

@article{
author = "Ivanovski, Valentin N. and Cekić, Božidar Đ. and Umićević, Ana and Barudžija, Tanja and Schumacher, G. and Mađarević, Ivan and Koteski, Vasil J.",
year = "2015",
abstract = "Perturbed angular correlation measurements of the hyperfine interactions of the Ta-181 probe in the polycrystalline intermetallic Ni3Al doped with 0.5 and 5 at.% Hf were performed in the temperature range 78-1230 K. The observed local hyperfine fields at the Hf-181/Ta-181 probe showed that Hf atoms are substituting on Al sites in the L1(2) structure of Ni3Al. The two minor electric quadrupole interactions that were found for each Ni3Al alloy are discussed taking into account the L1(2) cubic structure and its two tetragonal distortions: D0(22) and L6(0). The presence of two tetragonal transformations of the parent cubic L1(2) lattice in 0.5 at.% Hf and 5 at.% Hf doped Ni3Al was revealed by X-ray diffraction. The ab initio calculations, performed with the projector augmented wave method correctly reproduce the experimental results and enable discussion on the structural and electronic properties of the polycrystalline alloys. The experimental and theoretical investigations showed that hafnium additions prefer aluminum sites in Ni3Al. (C) 2014 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Site preference of Hf dopant in Ni3Al alloys: A perturbed angular correlation study",
volume = "622",
pages = "541-547",
doi = "10.1016/j.jallcom.2014.10.132"
}

Ivanovski, V. N., Cekić, B. Đ., Umićević, A., Barudžija, T., Schumacher, G., Mađarević, I.,& Koteski, V. J.. (2015). Site preference of Hf dopant in Ni3Al alloys: A perturbed angular correlation study. in Journal of Alloys and Compounds, 622, 541-547.
https://doi.org/10.1016/j.jallcom.2014.10.132

Ivanovski VN, Cekić BĐ, Umićević A, Barudžija T, Schumacher G, Mađarević I, Koteski VJ. Site preference of Hf dopant in Ni3Al alloys: A perturbed angular correlation study. in Journal of Alloys and Compounds. 2015;622:541-547.
doi:10.1016/j.jallcom.2014.10.132 .

Ivanovski, Valentin N., Cekić, Božidar Đ., Umićević, Ana, Barudžija, Tanja, Schumacher, G., Mađarević, Ivan, Koteski, Vasil J., "Site preference of Hf dopant in Ni3Al alloys: A perturbed angular correlation study" in Journal of Alloys and Compounds, 622 (2015):541-547,
https://doi.org/10.1016/j.jallcom.2014.10.132 . .

TY  - JOUR
AU  - Ivanovski, Valentin N.
AU  - Umićević, Ana
AU  - Belošević-Čavor, Jelena
AU  - Lei, Hechang
AU  - Li, Lijun
AU  - Cekić, Božidar Đ.
AU  - Koteski, Vasil J.
AU  - Petrović, Čedomir
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/749
AB  - The local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni-deficient Ni3-xFexAl (x = 0.18 and 0.36) were investigated by means of Fe-57 Mossbauer spectroscopy. The samples were characterized by X-ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni3Al. The value of calculated electric field gradient tensor V-zz = 1.6 10(21) Vm(-2) matches well with the results of Mossbauer spectroscopy and indicates that the Fe atoms occupy Ni sites. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Local structure study of Fe dopants in Ni-deficit Ni3Al alloys
VL  - 651
SP  - 705
EP  - 711
DO  - 10.1016/j.jallcom.2015.08.171
ER  - 

@article{
author = "Ivanovski, Valentin N. and Umićević, Ana and Belošević-Čavor, Jelena and Lei, Hechang and Li, Lijun and Cekić, Božidar Đ. and Koteski, Vasil J. and Petrović, Čedomir",
year = "2015",
abstract = "The local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni-deficient Ni3-xFexAl (x = 0.18 and 0.36) were investigated by means of Fe-57 Mossbauer spectroscopy. The samples were characterized by X-ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni3Al. The value of calculated electric field gradient tensor V-zz = 1.6 10(21) Vm(-2) matches well with the results of Mossbauer spectroscopy and indicates that the Fe atoms occupy Ni sites. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Local structure study of Fe dopants in Ni-deficit Ni3Al alloys",
volume = "651",
pages = "705-711",
doi = "10.1016/j.jallcom.2015.08.171"
}

Ivanovski, V. N., Umićević, A., Belošević-Čavor, J., Lei, H., Li, L., Cekić, B. Đ., Koteski, V. J.,& Petrović, Č.. (2015). Local structure study of Fe dopants in Ni-deficit Ni3Al alloys. in Journal of Alloys and Compounds, 651, 705-711.
https://doi.org/10.1016/j.jallcom.2015.08.171

Ivanovski VN, Umićević A, Belošević-Čavor J, Lei H, Li L, Cekić BĐ, Koteski VJ, Petrović Č. Local structure study of Fe dopants in Ni-deficit Ni3Al alloys. in Journal of Alloys and Compounds. 2015;651:705-711.
doi:10.1016/j.jallcom.2015.08.171 .

Ivanovski, Valentin N., Umićević, Ana, Belošević-Čavor, Jelena, Lei, Hechang, Li, Lijun, Cekić, Božidar Đ., Koteski, Vasil J., Petrović, Čedomir, "Local structure study of Fe dopants in Ni-deficit Ni3Al alloys" in Journal of Alloys and Compounds, 651 (2015):705-711,
https://doi.org/10.1016/j.jallcom.2015.08.171 . .