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  - 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  - Kapidžić, Ana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10205
AB  - By means of a density functional theory (DFT) based augmented plane waves plus local orbitals (APW ​+ ​lo) method, we study the electric field gradients (EFG) in Ta and Cd-doped Zr–Al intermetallics. Comparing the obtained results with the experimental data obtained from the perturbed angular correlation (PAC) measurements, we conclude that Ta atoms always replace Zr in all the investigated compounds. Our results confirmed the previous experimental assumption that Cd substitutes exclusively for Al in ZrAl3 and Zr2Al3. In the case of Zr2Al our calculations suggest that Cd can probably substitute on both Zr and Al lattice sites, while in Zr3Al, it is most likely to occupy Al position. The effects of the distance between the impurity atoms in the supercells and the deviation of the c/a ratio are also discussed.
T2  - Journal of Solid State Chemistry
T2  - Journal of Solid State ChemistryJournal of Solid State Chemistry
T1  - Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants
VL  - 310
SP  - 123042
DO  - 10.1016/j.jssc.2022.123042
ER  - 

@article{
author = "Kapidžić, Ana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2022",
abstract = "By means of a density functional theory (DFT) based augmented plane waves plus local orbitals (APW ​+ ​lo) method, we study the electric field gradients (EFG) in Ta and Cd-doped Zr–Al intermetallics. Comparing the obtained results with the experimental data obtained from the perturbed angular correlation (PAC) measurements, we conclude that Ta atoms always replace Zr in all the investigated compounds. Our results confirmed the previous experimental assumption that Cd substitutes exclusively for Al in ZrAl3 and Zr2Al3. In the case of Zr2Al our calculations suggest that Cd can probably substitute on both Zr and Al lattice sites, while in Zr3Al, it is most likely to occupy Al position. The effects of the distance between the impurity atoms in the supercells and the deviation of the c/a ratio are also discussed.",
journal = "Journal of Solid State Chemistry, Journal of Solid State ChemistryJournal of Solid State Chemistry",
title = "Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants",
volume = "310",
pages = "123042",
doi = "10.1016/j.jssc.2022.123042"
}

Kapidžić, A., Belošević-Čavor, J.,& Koteski, V. J.. (2022). Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants. in Journal of Solid State Chemistry, 310, 123042.
https://doi.org/10.1016/j.jssc.2022.123042

Kapidžić A, Belošević-Čavor J, Koteski VJ. Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants. in Journal of Solid State Chemistry. 2022;310:123042.
doi:10.1016/j.jssc.2022.123042 .

Kapidžić, Ana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants" in Journal of Solid State Chemistry, 310 (2022):123042,
https://doi.org/10.1016/j.jssc.2022.123042 . .

TY  - JOUR
AU  - Rajić, Vladimir
AU  - Simatović Stojković, Ivana
AU  - Veselinović, Ljiljana M.
AU  - Belošević-Čavor, Jelena
AU  - Novaković, Mirjana M.
AU  - Popović, Maja
AU  - Škapin, Srečo Davor
AU  - Mojović, Miloš
AU  - Stojadinović, Stevan
AU  - Rac, Vladislav
AU  - Častvan Janković, Ivona
AU  - Marković, Smilja
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9679
AB  - Eco-friendly and rapid microwave processing of a precipitate was used to produce Fe-doped zinc oxide (Zn1−xFexO, x = 0, 0.05, 0.1, 0.15 and 0.20; ZnO:Fe) nanoparticles, which were tested as catalysts toward the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in a moderately alkaline solution. The phase composition, crystal structure, morphology, textural properties, surface chemistry, optical properties and band structure were examined to comprehend the influence of Zn2+ partial substitution with Fe3+ on the catalytic activity of ZnO:Fe. Linear sweep voltammetry showed an improved catalytic activity of ZnO:5Fe toward the ORR, compared to pure ZnO, while with increased amounts of the Fe-dopant the activity decreased. The improvement was suggested by a more positive onset potential (0.394 V vs. RHE), current density (0.231 mA cm−2 at 0.150 V vs. RHE), and faster kinetics (Tafel slope, b = 248 mV dec−1), and it may be due to the synergistic effect of (1) a sufficient amount of surface oxygen vacancies, and (2) a certain amount of plate-like particles composed of crystallites with well developed (0001) and (000) facets. Quite the contrary, the OER study showed that the introduction of Fe3+ ions into the ZnO crystal structure resulted in enhanced catalytic activity of all ZnO:Fe samples, compared to pure ZnO, probably due to the modified binding energy and an optimized band structure. With the maximal current density of 1.066 mA cm−2 at 2.216 V vs. RHE, an onset potential of 1.856 V vs. RHE, and the smallest potential difference between the OER and ORR (ΔE = 1.58 V), ZnO:10Fe may be considered a promising bifunctional catalyst toward the OER/ORR in moderately alkaline solution. This study demonstrates that the electrocatalytic activity of ZnO:Fe strongly depends on the defect chemistry and consequently the band structure. Along with providing fundamental insight into the electrocatalytic activity of ZnO:Fe, the study also indicates an optimal stoichiometry for enhanced bifunctional activity toward the OER/ORR, compared to pure ZnO.
T2  - Physical Chemistry Chemical Physics
T1  - Bifunctional catalytic activity of Zn1−xFexO toward the OER/ORR: seeking an optimal stoichiometry
VL  - 22
IS  - 38
SP  - 22078
EP  - 22095
DO  - 10.1039/D0CP03377D
ER  - 

@article{
author = "Rajić, Vladimir and Simatović Stojković, Ivana and Veselinović, Ljiljana M. and Belošević-Čavor, Jelena and Novaković, Mirjana M. and Popović, Maja and Škapin, Srečo Davor and Mojović, Miloš and Stojadinović, Stevan and Rac, Vladislav and Častvan Janković, Ivona and Marković, Smilja",
year = "2020",
abstract = "Eco-friendly and rapid microwave processing of a precipitate was used to produce Fe-doped zinc oxide (Zn1−xFexO, x = 0, 0.05, 0.1, 0.15 and 0.20; ZnO:Fe) nanoparticles, which were tested as catalysts toward the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in a moderately alkaline solution. The phase composition, crystal structure, morphology, textural properties, surface chemistry, optical properties and band structure were examined to comprehend the influence of Zn2+ partial substitution with Fe3+ on the catalytic activity of ZnO:Fe. Linear sweep voltammetry showed an improved catalytic activity of ZnO:5Fe toward the ORR, compared to pure ZnO, while with increased amounts of the Fe-dopant the activity decreased. The improvement was suggested by a more positive onset potential (0.394 V vs. RHE), current density (0.231 mA cm−2 at 0.150 V vs. RHE), and faster kinetics (Tafel slope, b = 248 mV dec−1), and it may be due to the synergistic effect of (1) a sufficient amount of surface oxygen vacancies, and (2) a certain amount of plate-like particles composed of crystallites with well developed (0001) and (000) facets. Quite the contrary, the OER study showed that the introduction of Fe3+ ions into the ZnO crystal structure resulted in enhanced catalytic activity of all ZnO:Fe samples, compared to pure ZnO, probably due to the modified binding energy and an optimized band structure. With the maximal current density of 1.066 mA cm−2 at 2.216 V vs. RHE, an onset potential of 1.856 V vs. RHE, and the smallest potential difference between the OER and ORR (ΔE = 1.58 V), ZnO:10Fe may be considered a promising bifunctional catalyst toward the OER/ORR in moderately alkaline solution. This study demonstrates that the electrocatalytic activity of ZnO:Fe strongly depends on the defect chemistry and consequently the band structure. Along with providing fundamental insight into the electrocatalytic activity of ZnO:Fe, the study also indicates an optimal stoichiometry for enhanced bifunctional activity toward the OER/ORR, compared to pure ZnO.",
journal = "Physical Chemistry Chemical Physics",
title = "Bifunctional catalytic activity of Zn1−xFexO toward the OER/ORR: seeking an optimal stoichiometry",
volume = "22",
number = "38",
pages = "22078-22095",
doi = "10.1039/D0CP03377D"
}

Rajić, V., Simatović Stojković, I., Veselinović, L. M., Belošević-Čavor, J., Novaković, M. M., Popović, M., Škapin, S. D., Mojović, M., Stojadinović, S., Rac, V., Častvan Janković, I.,& Marković, S.. (2020). Bifunctional catalytic activity of Zn1−xFexO toward the OER/ORR: seeking an optimal stoichiometry. in Physical Chemistry Chemical Physics, 22(38), 22078-22095.
https://doi.org/10.1039/D0CP03377D

Rajić V, Simatović Stojković I, Veselinović LM, Belošević-Čavor J, Novaković MM, Popović M, Škapin SD, Mojović M, Stojadinović S, Rac V, Častvan Janković I, Marković S. Bifunctional catalytic activity of Zn1−xFexO toward the OER/ORR: seeking an optimal stoichiometry. in Physical Chemistry Chemical Physics. 2020;22(38):22078-22095.
doi:10.1039/D0CP03377D .

Rajić, Vladimir, Simatović Stojković, Ivana, Veselinović, Ljiljana M., Belošević-Čavor, Jelena, Novaković, Mirjana M., Popović, Maja, Škapin, Srečo Davor, Mojović, Miloš, Stojadinović, Stevan, Rac, Vladislav, Častvan Janković, Ivona, Marković, Smilja, "Bifunctional catalytic activity of Zn1−xFexO toward the OER/ORR: seeking an optimal stoichiometry" in Physical Chemistry Chemical Physics, 22, no. 38 (2020):22078-22095,
https://doi.org/10.1039/D0CP03377D . .

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  - 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  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Bhattacharjee, G.
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7937
AB  - Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
T2  - Journal of Solid State Chemistry
T1  - Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
VL  - 269
SP  - 476
EP  - 485
DO  - 10.1016/j.jssc.2018.10.001
ER  - 

@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Bhattacharjee, G. and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2019",
abstract = "Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.",
journal = "Journal of Solid State Chemistry",
title = "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations",
volume = "269",
pages = "476-485",
doi = "10.1016/j.jssc.2018.10.001"
}

Dey, S. K., Dey, C. C., Saha, S., Bhattacharjee, G., Belošević-Čavor, J.,& Toprek, D.. (2019). Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry, 269, 476-485.
https://doi.org/10.1016/j.jssc.2018.10.001

Dey SK, Dey CC, Saha S, Bhattacharjee G, Belošević-Čavor J, Toprek D. Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry. 2019;269:476-485.
doi:10.1016/j.jssc.2018.10.001 .

Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Bhattacharjee, G., Belošević-Čavor, Jelena, Toprek, Dragan, "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations" in Journal of Solid State Chemistry, 269 (2019):476-485,
https://doi.org/10.1016/j.jssc.2018.10.001 . .

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Bhattacharjee, G.
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7939
UR  - https://arxiv.org/pdf/1712.04258.pdf
AB  - Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
T2  - Journal of Solid State Chemistry
T1  - Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
VL  - 269
SP  - 476
EP  - 485
DO  - 10.1016/j.jssc.2018.10.001
ER  - 

@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Bhattacharjee, G. and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2019",
abstract = "Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.",
journal = "Journal of Solid State Chemistry",
title = "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations",
volume = "269",
pages = "476-485",
doi = "10.1016/j.jssc.2018.10.001"
}

Dey, S. K., Dey, C. C., Saha, S., Bhattacharjee, G., Belošević-Čavor, J.,& Toprek, D.. (2019). Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry, 269, 476-485.
https://doi.org/10.1016/j.jssc.2018.10.001

Dey SK, Dey CC, Saha S, Bhattacharjee G, Belošević-Čavor J, Toprek D. Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry. 2019;269:476-485.
doi:10.1016/j.jssc.2018.10.001 .

Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Bhattacharjee, G., Belošević-Čavor, Jelena, Toprek, Dragan, "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations" in Journal of Solid State Chemistry, 269 (2019):476-485,
https://doi.org/10.1016/j.jssc.2018.10.001 . .

TY  - JOUR
AU  - Sewak, Ram
AU  - Dey, Chandi Charan
AU  - Dey, Sandhya K.
AU  - Belošević-Čavor, Jelena
AU  - Kapidžić, Ana
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0966979518307696
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8042
AB  - The intermetallic compounds Zr2Pd and ZrPd2 have been investigated by perturbed angular correlation (PAC) spectroscopy considering anomalies in their hydrogen absorption properties. It is known that both these compounds have same crystal structure, but Zr2Pd forms an excellent hydride while ZrPd2 does not, even at high pressure. From PAC measurement at room temperature in annealed ZrPd2 sample, this phase is found as a minor component (∼27%) while the dominating phase is identified to be the ZrPd3 (∼73%). In Zr2Pd, this phase has been found to be predominant (∼86%) along with a minor phase (∼14%) due to ZrPd. In ZrPd2, unlike Zr2Pd, a weak temperature dependence of electric field gradient (EFG) has been found from present PAC measurements. Also, site occupancies for both Zr and Pd atoms by the Ta-probe atoms have been found in ZrPd2 and ZrPd3 (formed in ZrPd2). In ZrPd3, Pd site occupancy by the probe is found to be maximum while a small fraction for Zr site occupancy has been found. But, in case of Zr2Pd and ZrPd, no Pd site occupancy of the probe is observed. Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements. Measurements by XRD have also been carried out to confirm the presence of component phases in the samples. © 2019
T2  - Intermetallics
T1  - Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics
VL  - 107
SP  - 93
EP  - 102
DO  - 10.1016/j.intermet.2019.01.014
ER  - 

@article{
author = "Sewak, Ram and Dey, Chandi Charan and Dey, Sandhya K. and Belošević-Čavor, Jelena and Kapidžić, Ana",
year = "2019",
abstract = "The intermetallic compounds Zr2Pd and ZrPd2 have been investigated by perturbed angular correlation (PAC) spectroscopy considering anomalies in their hydrogen absorption properties. It is known that both these compounds have same crystal structure, but Zr2Pd forms an excellent hydride while ZrPd2 does not, even at high pressure. From PAC measurement at room temperature in annealed ZrPd2 sample, this phase is found as a minor component (∼27%) while the dominating phase is identified to be the ZrPd3 (∼73%). In Zr2Pd, this phase has been found to be predominant (∼86%) along with a minor phase (∼14%) due to ZrPd. In ZrPd2, unlike Zr2Pd, a weak temperature dependence of electric field gradient (EFG) has been found from present PAC measurements. Also, site occupancies for both Zr and Pd atoms by the Ta-probe atoms have been found in ZrPd2 and ZrPd3 (formed in ZrPd2). In ZrPd3, Pd site occupancy by the probe is found to be maximum while a small fraction for Zr site occupancy has been found. But, in case of Zr2Pd and ZrPd, no Pd site occupancy of the probe is observed. Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements. Measurements by XRD have also been carried out to confirm the presence of component phases in the samples. © 2019",
journal = "Intermetallics",
title = "Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics",
volume = "107",
pages = "93-102",
doi = "10.1016/j.intermet.2019.01.014"
}

Sewak, R., Dey, C. C., Dey, S. K., Belošević-Čavor, J.,& Kapidžić, A.. (2019). Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics. in Intermetallics, 107, 93-102.
https://doi.org/10.1016/j.intermet.2019.01.014

Sewak R, Dey CC, Dey SK, Belošević-Čavor J, Kapidžić A. Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics. in Intermetallics. 2019;107:93-102.
doi:10.1016/j.intermet.2019.01.014 .

Sewak, Ram, Dey, Chandi Charan, Dey, Sandhya K., Belošević-Čavor, Jelena, Kapidžić, Ana, "Local structure study of Hf dopants in Zr2Pd and ZrPd2 intermetallics" in Intermetallics, 107 (2019):93-102,
https://doi.org/10.1016/j.intermet.2019.01.014 . .

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  - 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  - 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  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1668
AB  - Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi3 and HfNi3 intermetallic compounds using Ta-181 probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi3, four components due to the production of Zr2Ni7, Zr8Ni21, Zr7Ni10 and ZrNi3 have been found at room temperature. The HfNi3 sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi3 is strongly produced in stoichiometric sample of HfNi3 where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf2Ni7 and Hf8Ni21 have been found but, we do not observe any phase due to Hf7Ni10. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of Ta-181 probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations
VL  - 723
SP  - 425
EP  - 433
DO  - 10.1016/j.jallcom.2017.06.227
ER  - 

@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2017",
abstract = "Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi3 and HfNi3 intermetallic compounds using Ta-181 probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi3, four components due to the production of Zr2Ni7, Zr8Ni21, Zr7Ni10 and ZrNi3 have been found at room temperature. The HfNi3 sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi3 is strongly produced in stoichiometric sample of HfNi3 where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf2Ni7 and Hf8Ni21 have been found but, we do not observe any phase due to Hf7Ni10. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of Ta-181 probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations",
volume = "723",
pages = "425-433",
doi = "10.1016/j.jallcom.2017.06.227"
}

Dey, S. K., Dey, C. C., Saha, S., Belošević-Čavor, J.,& Toprek, D.. (2017). Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations. in Journal of Alloys and Compounds, 723, 425-433.
https://doi.org/10.1016/j.jallcom.2017.06.227

Dey SK, Dey CC, Saha S, Belošević-Čavor J, Toprek D. Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations. in Journal of Alloys and Compounds. 2017;723:425-433.
doi:10.1016/j.jallcom.2017.06.227 .

Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Belošević-Čavor, Jelena, Toprek, Dragan, "Identification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; investigations by perturbed angular correlation spectroscopy and first principles calculations" in Journal of Alloys and Compounds, 723 (2017):425-433,
https://doi.org/10.1016/j.jallcom.2017.06.227 . .

TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Belošević-Čavor, Jelena
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1511
AB  - Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.
T2  - Intermetallics
T1  - Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory
VL  - 84
SP  - 112
EP  - 120
DO  - 10.1016/j.intermet.2016.12.023
ER  - 

@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Belošević-Čavor, Jelena",
year = "2017",
abstract = "Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.",
journal = "Intermetallics",
title = "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory",
volume = "84",
pages = "112-120",
doi = "10.1016/j.intermet.2016.12.023"
}

Dey, S. K., Dey, C. C., Saha, S.,& Belošević-Čavor, J.. (2017). Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics, 84, 112-120.
https://doi.org/10.1016/j.intermet.2016.12.023

Dey SK, Dey CC, Saha S, Belošević-Čavor J. Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics. 2017;84:112-120.
doi:10.1016/j.intermet.2016.12.023 .

Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Belošević-Čavor, Jelena, "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory" in Intermetallics, 84 (2017):112-120,
https://doi.org/10.1016/j.intermet.2016.12.023 . .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
AU  - Radaković, Jana
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Silva, Raquel A.
AU  - Savić, Milijana
AU  - Belošević-Čavor, Jelena
AU  - Rakočević, Zlatko Lj.
AU  - Rangel, Carmen Mireya
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1456
AB  - Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.
T2  - Physical Chemistry Chemical Physics
T1  - Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study
VL  - 19
IS  - 10
SP  - 7062
EP  - 7071
DO  - 10.1039/c7cp00188f
ER  - 

@article{
author = "Batalović, Katarina and Bundaleski, Nenad and Radaković, Jana and Abazović, Nadica and Mitrić, Miodrag and Silva, Raquel A. and Savić, Milijana and Belošević-Čavor, Jelena and Rakočević, Zlatko Lj. and Rangel, Carmen Mireya",
year = "2017",
abstract = "Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.",
journal = "Physical Chemistry Chemical Physics",
title = "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study",
volume = "19",
number = "10",
pages = "7062-7071",
doi = "10.1039/c7cp00188f"
}

Batalović, K., Bundaleski, N., Radaković, J., Abazović, N., Mitrić, M., Silva, R. A., Savić, M., Belošević-Čavor, J., Rakočević, Z. Lj.,& Rangel, C. M.. (2017). Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics, 19(10), 7062-7071.
https://doi.org/10.1039/c7cp00188f

Batalović K, Bundaleski N, Radaković J, Abazović N, Mitrić M, Silva RA, Savić M, Belošević-Čavor J, Rakočević ZL, Rangel CM. Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics. 2017;19(10):7062-7071.
doi:10.1039/c7cp00188f .

Batalović, Katarina, Bundaleski, Nenad, Radaković, Jana, Abazović, Nadica, Mitrić, Miodrag, Silva, Raquel A., Savić, Milijana, Belošević-Čavor, Jelena, Rakočević, Zlatko Lj., Rangel, Carmen Mireya, "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study" in Physical Chemistry Chemical Physics, 19, no. 10 (2017):7062-7071,
https://doi.org/10.1039/c7cp00188f . .

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  - JOUR
AU  - Marković, Smilja
AU  - Rajić, Vladimir
AU  - Stanković, Ana
AU  - Veselinović, Ljiljana M.
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Abazović, Nadica
AU  - Škapin, Srečo Davor
AU  - Uskoković, Dragan
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/963
AB  - ZnO spheroidal nanoparticles, synthesized by microwave processing, were used for preparation of composites with polyethylene oxide (PEO). The phase purity and crystal structure of the composites were investigated by X-ray diffraction (XRD) and Raman spectroscopy. The composites particles morphology and size distributions were studied by FE-SEM and laser diffraction particle size analyzer, respectively. The optical properties were studied using UV Vis diffuse reflectance and photoluminescence spectroscopy. It is found that in the wavelength range 550-800 nm, ZnO and ZnO/PEO composites absorb about 50% of the incident light intensity. Also red-shift of band gap energy (0.12-0.15 eV) compared to bulk ZnO was determined. The effect of PEO molecular weights, 200,000, 600,000 and 900,000 g/mol, on photocatalytic activity of ZnO/PEO composites were examined via de-colorization of methylene blue (MB) under direct sunlight irradiation. A large efficiency of MB de-colorization was found after 6 h of irradiation. The enhanced photocatalytic activity of ZnO/PEO composites is attributed to the: (1) lattice defects introduced in ZnO crystal structure by rapid microwave processing, and (2) presence of PEO as a source of oxygen interstitials. In order to confirm and further clarify the experimental results ab initio calculations based on density functional theory (DFT) were performed. (C) 2016 Elsevier Ltd. All rights reserved.
PB  - Elsevier
T2  - Solar Energy
T1  - Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites
VL  - 127
SP  - 124
EP  - 135
DO  - 10.1016/j.solener.2016.01.026
ER  - 

@article{
author = "Marković, Smilja and Rajić, Vladimir and Stanković, Ana and Veselinović, Ljiljana M. and Belošević-Čavor, Jelena and Batalović, Katarina and Abazović, Nadica and Škapin, Srečo Davor and Uskoković, Dragan",
year = "2016",
abstract = "ZnO spheroidal nanoparticles, synthesized by microwave processing, were used for preparation of composites with polyethylene oxide (PEO). The phase purity and crystal structure of the composites were investigated by X-ray diffraction (XRD) and Raman spectroscopy. The composites particles morphology and size distributions were studied by FE-SEM and laser diffraction particle size analyzer, respectively. The optical properties were studied using UV Vis diffuse reflectance and photoluminescence spectroscopy. It is found that in the wavelength range 550-800 nm, ZnO and ZnO/PEO composites absorb about 50% of the incident light intensity. Also red-shift of band gap energy (0.12-0.15 eV) compared to bulk ZnO was determined. The effect of PEO molecular weights, 200,000, 600,000 and 900,000 g/mol, on photocatalytic activity of ZnO/PEO composites were examined via de-colorization of methylene blue (MB) under direct sunlight irradiation. A large efficiency of MB de-colorization was found after 6 h of irradiation. The enhanced photocatalytic activity of ZnO/PEO composites is attributed to the: (1) lattice defects introduced in ZnO crystal structure by rapid microwave processing, and (2) presence of PEO as a source of oxygen interstitials. In order to confirm and further clarify the experimental results ab initio calculations based on density functional theory (DFT) were performed. (C) 2016 Elsevier Ltd. All rights reserved.",
publisher = "Elsevier",
journal = "Solar Energy",
title = "Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites",
volume = "127",
pages = "124-135",
doi = "10.1016/j.solener.2016.01.026"
}

Marković, S., Rajić, V., Stanković, A., Veselinović, L. M., Belošević-Čavor, J., Batalović, K., Abazović, N., Škapin, S. D.,& Uskoković, D.. (2016). Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites. in Solar Energy
Elsevier., 127, 124-135.
https://doi.org/10.1016/j.solener.2016.01.026

Marković S, Rajić V, Stanković A, Veselinović LM, Belošević-Čavor J, Batalović K, Abazović N, Škapin SD, Uskoković D. Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites. in Solar Energy. 2016;127:124-135.
doi:10.1016/j.solener.2016.01.026 .

Marković, Smilja, Rajić, Vladimir, Stanković, Ana, Veselinović, Ljiljana M., Belošević-Čavor, Jelena, Batalović, Katarina, Abazović, Nadica, Škapin, Srečo Davor, Uskoković, Dragan, "Effect of PEO molecular weight on sunlight induced photocatalytic activity of ZnO/PEO composites" in Solar Energy, 127 (2016):124-135,
https://doi.org/10.1016/j.solener.2016.01.026 . .

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 . .

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Koteski, Vasil J.
AU  - Radaković, Jana
AU  - Rangel, Carmen Mireya
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/676
AB  - Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
VL  - 40
IS  - 31
SP  - 9696
EP  - 9703
DO  - 10.1016/j.ijhydene.2015.06.001
ER  - 

@article{
author = "Belošević-Čavor, Jelena and Batalović, Katarina and Koteski, Vasil J. and Radaković, Jana and Rangel, Carmen Mireya",
year = "2015",
abstract = "Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study",
volume = "40",
number = "31",
pages = "9696-9703",
doi = "10.1016/j.ijhydene.2015.06.001"
}

Belošević-Čavor, J., Batalović, K., Koteski, V. J., Radaković, J.,& Rangel, C. M.. (2015). Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy, 40(31), 9696-9703.
https://doi.org/10.1016/j.ijhydene.2015.06.001

Belošević-Čavor J, Batalović K, Koteski VJ, Radaković J, Rangel CM. Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy. 2015;40(31):9696-9703.
doi:10.1016/j.ijhydene.2015.06.001 .

Belošević-Čavor, Jelena, Batalović, Katarina, Koteski, Vasil J., Radaković, Jana, Rangel, Carmen Mireya, "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study" in International Journal of Hydrogen Energy, 40, no. 31 (2015):9696-9703,
https://doi.org/10.1016/j.ijhydene.2015.06.001 . .

TY  - JOUR
AU  - Umićević, Ana
AU  - Cekić, Božidar Đ.
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
AU  - Papendorf, Benjamin
AU  - Riedel, Ralf
AU  - Ionescu, Emanuel
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/185
AB  - The evolution of the environment of Hf sites in a hafnium-alkoxide-modified polysilsesquioxane upon polymer-to-ceramic transformation was investigated via the perturbed angular correlation (PAC) method. The results of the PAC measurements on samples thermally treated at temperatures from 400 to 1300 degrees C indicate that Hf is surrounded only by oxygen at all studied temperatures. This finding is in agreement with the evolution pathway of polymer-derived SiHfOC ceramics, which were reported to be generated as single-phase amorphous materials upon pyrolysis of alkoxide-modified polysiloxanes and subsequently to phase separate and crystallize towards HfO2/SiOC nanocomposites. Thus, the results presented here support our previous statement that there is a thermodynamic control on the phase separation and crystallization behavior of Si-M-O-C (M = metal) ceramics (Ionescu et al. 96;2013:1899-1903), which in the case of Hf leads to the precipitation and crystallization of hafnia nanoparticles within a SiOC matrix. (C) 2014 Elsevier Ltd. All rights reserved.
T2  - Journal of the European Ceramic Society
T1  - Evolution of the local structure at Hf sites in SiHfOC upon ceramization of a hafnium-alkoxide-modified polysilsesquioxane: A perturbed angular correlation study
VL  - 35
IS  - 1
SP  - 29
EP  - 35
DO  - 10.1016/j.jeurceramsoc.2014.08.023
ER  - 

@article{
author = "Umićević, Ana and Cekić, Božidar Đ. and Belošević-Čavor, Jelena and Koteski, Vasil J. and Papendorf, Benjamin and Riedel, Ralf and Ionescu, Emanuel",
year = "2015",
abstract = "The evolution of the environment of Hf sites in a hafnium-alkoxide-modified polysilsesquioxane upon polymer-to-ceramic transformation was investigated via the perturbed angular correlation (PAC) method. The results of the PAC measurements on samples thermally treated at temperatures from 400 to 1300 degrees C indicate that Hf is surrounded only by oxygen at all studied temperatures. This finding is in agreement with the evolution pathway of polymer-derived SiHfOC ceramics, which were reported to be generated as single-phase amorphous materials upon pyrolysis of alkoxide-modified polysiloxanes and subsequently to phase separate and crystallize towards HfO2/SiOC nanocomposites. Thus, the results presented here support our previous statement that there is a thermodynamic control on the phase separation and crystallization behavior of Si-M-O-C (M = metal) ceramics (Ionescu et al. 96;2013:1899-1903), which in the case of Hf leads to the precipitation and crystallization of hafnia nanoparticles within a SiOC matrix. (C) 2014 Elsevier Ltd. All rights reserved.",
journal = "Journal of the European Ceramic Society",
title = "Evolution of the local structure at Hf sites in SiHfOC upon ceramization of a hafnium-alkoxide-modified polysilsesquioxane: A perturbed angular correlation study",
volume = "35",
number = "1",
pages = "29-35",
doi = "10.1016/j.jeurceramsoc.2014.08.023"
}

Umićević, A., Cekić, B. Đ., Belošević-Čavor, J., Koteski, V. J., Papendorf, B., Riedel, R.,& Ionescu, E.. (2015). Evolution of the local structure at Hf sites in SiHfOC upon ceramization of a hafnium-alkoxide-modified polysilsesquioxane: A perturbed angular correlation study. in Journal of the European Ceramic Society, 35(1), 29-35.
https://doi.org/10.1016/j.jeurceramsoc.2014.08.023

Umićević A, Cekić BĐ, Belošević-Čavor J, Koteski VJ, Papendorf B, Riedel R, Ionescu E. Evolution of the local structure at Hf sites in SiHfOC upon ceramization of a hafnium-alkoxide-modified polysilsesquioxane: A perturbed angular correlation study. in Journal of the European Ceramic Society. 2015;35(1):29-35.
doi:10.1016/j.jeurceramsoc.2014.08.023 .

Umićević, Ana, Cekić, Božidar Đ., Belošević-Čavor, Jelena, Koteski, Vasil J., Papendorf, Benjamin, Riedel, Ralf, Ionescu, Emanuel, "Evolution of the local structure at Hf sites in SiHfOC upon ceramization of a hafnium-alkoxide-modified polysilsesquioxane: A perturbed angular correlation study" in Journal of the European Ceramic Society, 35, no. 1 (2015):29-35,
https://doi.org/10.1016/j.jeurceramsoc.2014.08.023 . .

TY  - JOUR
AU  - Toprek, Dragan
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/678
AB  - First principles calculations were performed in the framework of the density functional theory (DFF) using the Full Potential-Linear Augment Plane Wave method (FP-LAPW) within the generalized gradient approximation (GGA) to predict the structural, electronic, elastic and thermal properties of NiTi2 intermetallic compound. By using the Wien2k all-electron code, calculations of the ground state and electronic properties such as lattice constants, bulk modulus, presure derivative of bulk modulus, total energies and density of states were also included. The elastic constants and mechanical properties such as Poissons ratio, Youngs modulus and shear modulus are estimated from the calculated elastic constants of the single crystal. Through the quasi-harmonic Debye model, the preasure and temperature dependences of the linear expansion coefficient, bulk modulus and heat capacity have been investigated. Finally, the Debye temperature has been estimated from the average sound velocity according to the predicted polycrystal bulk properties and from the single crystal elastic constants. (C) 2015 Elsevier Ltd. All rights reserved.
T2  - Journal of Physics and Chemistry of Solids
T1  - Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic
VL  - 85
SP  - 197
EP  - 205
DO  - 10.1016/j.jpcs.2015.05.019
ER  - 

@article{
author = "Toprek, Dragan and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2015",
abstract = "First principles calculations were performed in the framework of the density functional theory (DFF) using the Full Potential-Linear Augment Plane Wave method (FP-LAPW) within the generalized gradient approximation (GGA) to predict the structural, electronic, elastic and thermal properties of NiTi2 intermetallic compound. By using the Wien2k all-electron code, calculations of the ground state and electronic properties such as lattice constants, bulk modulus, presure derivative of bulk modulus, total energies and density of states were also included. The elastic constants and mechanical properties such as Poissons ratio, Youngs modulus and shear modulus are estimated from the calculated elastic constants of the single crystal. Through the quasi-harmonic Debye model, the preasure and temperature dependences of the linear expansion coefficient, bulk modulus and heat capacity have been investigated. Finally, the Debye temperature has been estimated from the average sound velocity according to the predicted polycrystal bulk properties and from the single crystal elastic constants. (C) 2015 Elsevier Ltd. All rights reserved.",
journal = "Journal of Physics and Chemistry of Solids",
title = "Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic",
volume = "85",
pages = "197-205",
doi = "10.1016/j.jpcs.2015.05.019"
}

Toprek, D., Belošević-Čavor, J.,& Koteski, V. J.. (2015). Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic. in Journal of Physics and Chemistry of Solids, 85, 197-205.
https://doi.org/10.1016/j.jpcs.2015.05.019

Toprek D, Belošević-Čavor J, Koteski VJ. Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic. in Journal of Physics and Chemistry of Solids. 2015;85:197-205.
doi:10.1016/j.jpcs.2015.05.019 .

Toprek, Dragan, Belošević-Čavor, Jelena, Koteski, Vasil J., "Ab initio studies of the structural, elastic, electronic and thermal properties of NiTi2 intermetallic" in Journal of Physics and Chemistry of Solids, 85 (2015):197-205,
https://doi.org/10.1016/j.jpcs.2015.05.019 . .

TY  - JOUR
AU  - Koteski, Vasil J.
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Umićević, Ana
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/254
AB  - Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.
T2  - RSC Advances
T1  - Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe
VL  - 5
IS  - 44
SP  - 34894
EP  - 34899
DO  - 10.1039/c5ra04168f
ER  - 

@article{
author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Batalović, Katarina and Radaković, Jana and Umićević, Ana",
year = "2015",
abstract = "Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.",
journal = "RSC Advances",
title = "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe",
volume = "5",
number = "44",
pages = "34894-34899",
doi = "10.1039/c5ra04168f"
}

Koteski, V. J., Belošević-Čavor, J., Batalović, K., Radaković, J.,& Umićević, A.. (2015). Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe. in RSC Advances, 5(44), 34894-34899.
https://doi.org/10.1039/c5ra04168f

Koteski VJ, Belošević-Čavor J, Batalović K, Radaković J, Umićević A. Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe. in RSC Advances. 2015;5(44):34894-34899.
doi:10.1039/c5ra04168f .

Koteski, Vasil J., Belošević-Čavor, Jelena, Batalović, Katarina, Radaković, Jana, Umićević, Ana, "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe" in RSC Advances, 5, no. 44 (2015):34894-34899,
https://doi.org/10.1039/c5ra04168f . .

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/6034
AB  - Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.
T2  - Physical Chemistry Chemical Physics
T1  - Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure
VL  - 16
IS  - 24
SP  - 12356
EP  - 12361
DO  - 10.1039/c4cp01020e
ER  - 

@article{
author = "Batalović, Katarina and Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2014",
abstract = "Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.",
journal = "Physical Chemistry Chemical Physics",
title = "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure",
volume = "16",
number = "24",
pages = "12356-12361",
doi = "10.1039/c4cp01020e"
}

Batalović, K., Radaković, J., Belošević-Čavor, J.,& Koteski, V. J.. (2014). Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure. in Physical Chemistry Chemical Physics, 16(24), 12356-12361.
https://doi.org/10.1039/c4cp01020e

Batalović K, Radaković J, Belošević-Čavor J, Koteski VJ. Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure. in Physical Chemistry Chemical Physics. 2014;16(24):12356-12361.
doi:10.1039/c4cp01020e .

Batalović, Katarina, Radaković, Jana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure" in Physical Chemistry Chemical Physics, 16, no. 24 (2014):12356-12361,
https://doi.org/10.1039/c4cp01020e . .