TY  - JOUR
AU  - Validžić, Ivana Lj.
AU  - Mitrić, Miodrag
AU  - Abazović, Nadica
AU  - Jokić, Bojan M.
AU  - Milošević, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5929
AB  - We report a simple colloidal synthesis of two types of Sb2S3 nanowires with small band gap and high aspect ratio. Field-emission scanning electron and transmission electron microscopies confirmed formation of high aspect ratio Sb2S3 nanowires, separated in the form of bundles and coalesced with each other in long bars. Diffuse reflectance and absorption spectroscopies revealed that the optical band-gap energies of the synthesized nanowires separated in the form of bundles are 1.56 and 1.59 eV, and coalesced with each other in long bars are 1.36 and 1.28 eV, respectively. The structure refinement showed that Sb2S3 powders belong to the orthorhombic structure with space group Pnma (no. 62). It was found that Sb2S3 nanowires separated in the form of bundles predominantly grow along the [0 1 0] direction being in the needle-like shape. The nanowires coalesced with each other in long bars rise in the form of long bars, are ribbon-like in shape and have expressed {1 0 1} facets which grow along the [0 1 0] direction. No peaks in photoluminescence spectra were observed in the spectral range from 250 to 600 nm. In order to shed more light on the experimental results concerning the band-gap energies and, in the literature generally poorly investigated electronic properties of the synthesized material, we performed theoretical calculations of the electronic structure and optical properties of the Sb2S3 samples synthesized here. This was done on the basis of density functional theory with the generalized gradient approximation, and also with an improved version of the exchange potential suggested recently by Tran and Blaha. The main characteristic is the significant improvement of the band gap value.
T2  - Semiconductor Science and Technology
T1  - Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap
VL  - 29
IS  - 3
DO  - 10.1088/0268-1242/29/3/035007
ER  - 

@article{
author = "Validžić, Ivana Lj. and Mitrić, Miodrag and Abazović, Nadica and Jokić, Bojan M. and Milošević, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2014",
abstract = "We report a simple colloidal synthesis of two types of Sb2S3 nanowires with small band gap and high aspect ratio. Field-emission scanning electron and transmission electron microscopies confirmed formation of high aspect ratio Sb2S3 nanowires, separated in the form of bundles and coalesced with each other in long bars. Diffuse reflectance and absorption spectroscopies revealed that the optical band-gap energies of the synthesized nanowires separated in the form of bundles are 1.56 and 1.59 eV, and coalesced with each other in long bars are 1.36 and 1.28 eV, respectively. The structure refinement showed that Sb2S3 powders belong to the orthorhombic structure with space group Pnma (no. 62). It was found that Sb2S3 nanowires separated in the form of bundles predominantly grow along the [0 1 0] direction being in the needle-like shape. The nanowires coalesced with each other in long bars rise in the form of long bars, are ribbon-like in shape and have expressed {1 0 1} facets which grow along the [0 1 0] direction. No peaks in photoluminescence spectra were observed in the spectral range from 250 to 600 nm. In order to shed more light on the experimental results concerning the band-gap energies and, in the literature generally poorly investigated electronic properties of the synthesized material, we performed theoretical calculations of the electronic structure and optical properties of the Sb2S3 samples synthesized here. This was done on the basis of density functional theory with the generalized gradient approximation, and also with an improved version of the exchange potential suggested recently by Tran and Blaha. The main characteristic is the significant improvement of the band gap value.",
journal = "Semiconductor Science and Technology",
title = "Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap",
volume = "29",
number = "3",
doi = "10.1088/0268-1242/29/3/035007"
}

Validžić, I. Lj., Mitrić, M., Abazović, N., Jokić, B. M., Milošević, A. S., Popović, Z. S.,& Vukajlović, F. R.. (2014). Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap. in Semiconductor Science and Technology, 29(3).
https://doi.org/10.1088/0268-1242/29/3/035007

Validžić IL, Mitrić M, Abazović N, Jokić BM, Milošević AS, Popović ZS, Vukajlović FR. Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap. in Semiconductor Science and Technology. 2014;29(3).
doi:10.1088/0268-1242/29/3/035007 .

Validžić, Ivana Lj., Mitrić, Miodrag, Abazović, Nadica, Jokić, Bojan M., Milošević, Aleksandar S., Popović, Zoran S., Vukajlović, Filip R., "Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap" in Semiconductor Science and Technology, 29, no. 3 (2014),
https://doi.org/10.1088/0268-1242/29/3/035007 . .

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Milošević, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5342
AB  - We used ab initio calculations based on density functional theory (DFT) to investigate the binding of atomic oxygen on graphene, considering adsorption structures with sizes varying from sub-nanometric clusters to infinite overlayers. From an extensive set of studied configurations of oxygen dimers, trimers and tetramers we demonstrated a strong tendency of adsorbates to form close-packed structures. In the high O coverage regime, corresponding to a C/O ratio of 2:1, we identified two very favorable structures with a distribution of O adatoms which enables both the hybridization of all C-2p(z) states from the graphene pi electron network with the O-2p states, as well as the minimization of the electrostatic repulsion between negatively charged O atoms attached to the same side of the graphene sheet. Using DFT results obtained for small clusters we constructed a simple model able to describe the energetics of the O islands with sizes beyond those that can be directly treated by first principles methods. (C) 2012 Elsevier Ltd. All rights reserved.
T2  - Carbon
T1  - Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface
VL  - 54
SP  - 482
EP  - 488
DO  - 10.1016/j.carbon.2012.12.008
ER  - 

@article{
author = "Šljivančanin, Željko and Milošević, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "We used ab initio calculations based on density functional theory (DFT) to investigate the binding of atomic oxygen on graphene, considering adsorption structures with sizes varying from sub-nanometric clusters to infinite overlayers. From an extensive set of studied configurations of oxygen dimers, trimers and tetramers we demonstrated a strong tendency of adsorbates to form close-packed structures. In the high O coverage regime, corresponding to a C/O ratio of 2:1, we identified two very favorable structures with a distribution of O adatoms which enables both the hybridization of all C-2p(z) states from the graphene pi electron network with the O-2p states, as well as the minimization of the electrostatic repulsion between negatively charged O atoms attached to the same side of the graphene sheet. Using DFT results obtained for small clusters we constructed a simple model able to describe the energetics of the O islands with sizes beyond those that can be directly treated by first principles methods. (C) 2012 Elsevier Ltd. All rights reserved.",
journal = "Carbon",
title = "Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface",
volume = "54",
pages = "482-488",
doi = "10.1016/j.carbon.2012.12.008"
}

Šljivančanin, Ž., Milošević, A. S., Popović, Z. S.,& Vukajlović, F. R.. (2013). Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface. in Carbon, 54, 482-488.
https://doi.org/10.1016/j.carbon.2012.12.008

Šljivančanin Ž, Milošević AS, Popović ZS, Vukajlović FR. Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface. in Carbon. 2013;54:482-488.
doi:10.1016/j.carbon.2012.12.008 .

Šljivančanin, Željko, Milošević, Aleksandar S., Popović, Zoran S., Vukajlović, Filip R., "Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface" in Carbon, 54 (2013):482-488,
https://doi.org/10.1016/j.carbon.2012.12.008 . .

TY  - JOUR
AU  - Milović, Miloš
AU  - Jugović, Dragana
AU  - Cvjetićanin, Nikola
AU  - Uskoković, Dragan
AU  - Milošević, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5624
AB  - This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized. (C) 2013 Elsevier B.V. All rights reserved.
T2  - Journal of Power Sources
T1  - Crystal structure analysis and first principle investigation of F doping in LiFePO4
VL  - 241
SP  - 70
EP  - 79
DO  - 10.1016/j.jpowsour.2013.04.109
ER  - 

@article{
author = "Milović, Miloš and Jugović, Dragana and Cvjetićanin, Nikola and Uskoković, Dragan and Milošević, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized. (C) 2013 Elsevier B.V. All rights reserved.",
journal = "Journal of Power Sources",
title = "Crystal structure analysis and first principle investigation of F doping in LiFePO4",
volume = "241",
pages = "70-79",
doi = "10.1016/j.jpowsour.2013.04.109"
}

Milović, M., Jugović, D., Cvjetićanin, N., Uskoković, D., Milošević, A. S., Popović, Z. S.,& Vukajlović, F. R.. (2013). Crystal structure analysis and first principle investigation of F doping in LiFePO4. in Journal of Power Sources, 241, 70-79.
https://doi.org/10.1016/j.jpowsour.2013.04.109

Milović M, Jugović D, Cvjetićanin N, Uskoković D, Milošević AS, Popović ZS, Vukajlović FR. Crystal structure analysis and first principle investigation of F doping in LiFePO4. in Journal of Power Sources. 2013;241:70-79.
doi:10.1016/j.jpowsour.2013.04.109 .

Milović, Miloš, Jugović, Dragana, Cvjetićanin, Nikola, Uskoković, Dragan, Milošević, Aleksandar S., Popović, Zoran S., Vukajlović, Filip R., "Crystal structure analysis and first principle investigation of F doping in LiFePO4" in Journal of Power Sources, 241 (2013):70-79,
https://doi.org/10.1016/j.jpowsour.2013.04.109 . .

TY  - JOUR
AU  - Milošević, Aleksandar S.
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5638
AB  - Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.
T2  - Optical Materials
T1  - An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3
VL  - 35
IS  - 10
SP  - 1765
EP  - 1771
DO  - 10.1016/j.optmat.2013.04.033
ER  - 

@article{
author = "Milošević, Aleksandar S. and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.",
journal = "Optical Materials",
title = "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3",
volume = "35",
number = "10",
pages = "1765-1771",
doi = "10.1016/j.optmat.2013.04.033"
}

Milošević, A. S., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2013). An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3. in Optical Materials, 35(10), 1765-1771.
https://doi.org/10.1016/j.optmat.2013.04.033

Milošević AS, Lalić MV, Popović ZS, Vukajlović FR. An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3. in Optical Materials. 2013;35(10):1765-1771.
doi:10.1016/j.optmat.2013.04.033 .

Milošević, Aleksandar S., Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3" in Optical Materials, 35, no. 10 (2013):1765-1771,
https://doi.org/10.1016/j.optmat.2013.04.033 . .

TY  - CONF
AU  - Milović, Miloš
AU  - Vukajlović, Filip R.
AU  - Jugović, Dragana
AU  - Mitrić, Miodrag
AU  - Jokić, Bojan M.
AU  - Cvjetićanin, Nikola
AU  - Milošević, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Uskoković, Dragan
PY  - 2013
UR  - http://dais.sanu.ac.rs/123456789/399
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7418
AB  - Fluorine-doped, olivine-structured LiFePO4 suitable for cathode material in rechargeable lithium batteries was prepared by aqueous precipitation followed by high temperature treatment at 700°C under slightly reductive atmosphere (Ar+5%H2). The starting materials were equimolar quantities of (NH4)2HPO4, FeSO4·7H2O and LiF. LiF served as both lithium and fluorine source. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions using LiNO3 as lithium source, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powders are fully characterized.
PB  - Belgrade : Materials Research Society of Serbia
C3  - The Fifteenth Annual Conference YUCOMAT 2013: Programme and the Book of Abstracts
T1  - Synthesis of f-doped LiFePO4 via precipitation method
SP  - 75
EP  - 75
UR  - https://hdl.handle.net/21.15107/rcub_vinar_7418
ER  - 

@conference{
author = "Milović, Miloš and Vukajlović, Filip R. and Jugović, Dragana and Mitrić, Miodrag and Jokić, Bojan M. and Cvjetićanin, Nikola and Milošević, Aleksandar S. and Popović, Zoran S. and Uskoković, Dragan",
year = "2013",
abstract = "Fluorine-doped, olivine-structured LiFePO4 suitable for cathode material in rechargeable lithium batteries was prepared by aqueous precipitation followed by high temperature treatment at 700°C under slightly reductive atmosphere (Ar+5%H2). The starting materials were equimolar quantities of (NH4)2HPO4, FeSO4·7H2O and LiF. LiF served as both lithium and fluorine source. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions using LiNO3 as lithium source, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powders are fully characterized.",
publisher = "Belgrade : Materials Research Society of Serbia",
journal = "The Fifteenth Annual Conference YUCOMAT 2013: Programme and the Book of Abstracts",
title = "Synthesis of f-doped LiFePO4 via precipitation method",
pages = "75-75",
url = "https://hdl.handle.net/21.15107/rcub_vinar_7418"
}

Milović, M., Vukajlović, F. R., Jugović, D., Mitrić, M., Jokić, B. M., Cvjetićanin, N., Milošević, A. S., Popović, Z. S.,& Uskoković, D.. (2013). Synthesis of f-doped LiFePO4 via precipitation method. in The Fifteenth Annual Conference YUCOMAT 2013: Programme and the Book of Abstracts
Belgrade : Materials Research Society of Serbia., 75-75.
https://hdl.handle.net/21.15107/rcub_vinar_7418

Milović M, Vukajlović FR, Jugović D, Mitrić M, Jokić BM, Cvjetićanin N, Milošević AS, Popović ZS, Uskoković D. Synthesis of f-doped LiFePO4 via precipitation method. in The Fifteenth Annual Conference YUCOMAT 2013: Programme and the Book of Abstracts. 2013;:75-75.
https://hdl.handle.net/21.15107/rcub_vinar_7418 .

Milović, Miloš, Vukajlović, Filip R., Jugović, Dragana, Mitrić, Miodrag, Jokić, Bojan M., Cvjetićanin, Nikola, Milošević, Aleksandar S., Popović, Zoran S., Uskoković, Dragan, "Synthesis of f-doped LiFePO4 via precipitation method" in The Fifteenth Annual Conference YUCOMAT 2013: Programme and the Book of Abstracts (2013):75-75,
https://hdl.handle.net/21.15107/rcub_vinar_7418 .