TY  - CONF
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11889
AB  - Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. Study of Li atoms adsorbed at graphene clearly shows that Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface [1]. This was a motivation for the further investigation of Li adsorption at a number of different 2D materials. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene [2]. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer.
PB  - Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade
C3  - PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts
T1  - Understanding trends in lithium binding at two-dimensional materials
SP  - 184
EP  - 184
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11889
ER  - 

@conference{
author = "Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko",
year = "2019",
abstract = "Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. Study of Li atoms adsorbed at graphene clearly shows that Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface [1]. This was a motivation for the further investigation of Li adsorption at a number of different 2D materials. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene [2]. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade",
journal = "PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts",
title = "Understanding trends in lithium binding at two-dimensional materials",
pages = "184-184",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11889"
}

Stavrić, S., Popović, Z. S.,& Šljivančanin, Ž.. (2019). Understanding trends in lithium binding at two-dimensional materials. in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade., 184-184.
https://hdl.handle.net/21.15107/rcub_vinar_11889

Stavrić S, Popović ZS, Šljivančanin Ž. Understanding trends in lithium binding at two-dimensional materials. in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts. 2019;:184-184.
https://hdl.handle.net/21.15107/rcub_vinar_11889 .

Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, "Understanding trends in lithium binding at two-dimensional materials" in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts (2019):184-184,
https://hdl.handle.net/21.15107/rcub_vinar_11889 .

TY  - JOUR
AU  - Singha, Aparajita
AU  - Donati, Fabio
AU  - Natterer, Fabian Donat
AU  - Wäckerlin, Christian
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
AU  - Patthey, Francois
AU  - Brune, Harald
PY  - 2018
UR  - https://link.aps.org/doi/10.1103/PhysRevLett.121.257202
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8012
AB  - We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by applying an external magnetic field. In combination with density functional theory and spin Hamiltonian analysis, we determine the magnetic level distribution, as well as sign and magnitude of the exchange interaction between the two atoms. In contrast to typical 4f-3d bulk compounds, we find ferromagnetic coupling in the dimer. © 2018 American Physical Society.
T2  - Physical Review Letters
T1  - Spin Excitations in a 4f−3d Heterodimer on MgO
VL  - 121
IS  - 25
SP  - 257202
DO  - 10.1103/PhysRevLett.121.257202
ER  - 

@article{
author = "Singha, Aparajita and Donati, Fabio and Natterer, Fabian Donat and Wäckerlin, Christian and Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko and Patthey, Francois and Brune, Harald",
year = "2018",
abstract = "We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by applying an external magnetic field. In combination with density functional theory and spin Hamiltonian analysis, we determine the magnetic level distribution, as well as sign and magnitude of the exchange interaction between the two atoms. In contrast to typical 4f-3d bulk compounds, we find ferromagnetic coupling in the dimer. © 2018 American Physical Society.",
journal = "Physical Review Letters",
title = "Spin Excitations in a 4f−3d Heterodimer on MgO",
volume = "121",
number = "25",
pages = "257202",
doi = "10.1103/PhysRevLett.121.257202"
}

Singha, A., Donati, F., Natterer, F. D., Wäckerlin, C., Stavrić, S., Popović, Z. S., Šljivančanin, Ž., Patthey, F.,& Brune, H.. (2018). Spin Excitations in a 4f−3d Heterodimer on MgO. in Physical Review Letters, 121(25), 257202.
https://doi.org/10.1103/PhysRevLett.121.257202

Singha A, Donati F, Natterer FD, Wäckerlin C, Stavrić S, Popović ZS, Šljivančanin Ž, Patthey F, Brune H. Spin Excitations in a 4f−3d Heterodimer on MgO. in Physical Review Letters. 2018;121(25):257202.
doi:10.1103/PhysRevLett.121.257202 .

Singha, Aparajita, Donati, Fabio, Natterer, Fabian Donat, Wäckerlin, Christian, Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, Patthey, Francois, Brune, Harald, "Spin Excitations in a 4f−3d Heterodimer on MgO" in Physical Review Letters, 121, no. 25 (2018):257202,
https://doi.org/10.1103/PhysRevLett.121.257202 . .

TY  - JOUR
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
PY  - 2018
UR  - https://link.aps.org/doi/10.1103/PhysRevMaterials.2.114007
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8046
AB  - Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.
T2  - Physical Review Materials
T1  - Understanding trends in lithium binding at two-dimensional materials
VL  - 2
IS  - 11
SP  - 114007
DO  - 10.1103/PhysRevMaterials.2.114007
ER  - 

@article{
author = "Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko",
year = "2018",
abstract = "Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.",
journal = "Physical Review Materials",
title = "Understanding trends in lithium binding at two-dimensional materials",
volume = "2",
number = "11",
pages = "114007",
doi = "10.1103/PhysRevMaterials.2.114007"
}

Stavrić, S., Popović, Z. S.,& Šljivančanin, Ž.. (2018). Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials, 2(11), 114007.
https://doi.org/10.1103/PhysRevMaterials.2.114007

Stavrić S, Popović ZS, Šljivančanin Ž. Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials. 2018;2(11):114007.
doi:10.1103/PhysRevMaterials.2.114007 .

Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, "Understanding trends in lithium binding at two-dimensional materials" in Physical Review Materials, 2, no. 11 (2018):114007,
https://doi.org/10.1103/PhysRevMaterials.2.114007 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Kurdestany, Jamshid Moradi
AU  - Satpathy, Sashi
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/663
AB  - We investigate the electronic structure of the monolayer black phosphorus (BP) using density-functional methods both with and without an applied electric field. We find that a simple one-band tight-binding Hamiltonian based on the p(z) orbitals and nearest-neighbor hopping is sufficient to describe the band structure in the gap region rather well and justification for this is given from symmetry arguments. The anisotropic nature of the band structure leads in turn to an anisotropic Rashba effect, where the magnitude of the spin splitting caused by an applied electric field is not only momentum dependent, but also depends on the direction of (k) over right arrow. The Rashba Hamiltonian is generalized for the anisotropic case, which reads: H-R = alpha(R) ((sigma) over right arrow x (k) over right arrow).(z) over cap, where the scaled momentum (k) over right arrow contains the anisotropy effect. The Rashba effect is studied quantitatively for BP from ab initio density-functional calculations in the presence of an applied electric field. A byproduct of this work is the demonstration that the strength of the spin-orbit coupling for the outermost electrons in the atoms, which are relevant for the solids, increases only as the Landau-Lifshitz Z(2) scaling with the atomic number Z, rather than the higher power Z(4) scaling, as sometimes thought.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus
VL  - 92
IS  - 3
DO  - 10.1103/PhysRevB.92.035135
ER  - 

@article{
author = "Popović, Zoran S. and Kurdestany, Jamshid Moradi and Satpathy, Sashi",
year = "2015",
abstract = "We investigate the electronic structure of the monolayer black phosphorus (BP) using density-functional methods both with and without an applied electric field. We find that a simple one-band tight-binding Hamiltonian based on the p(z) orbitals and nearest-neighbor hopping is sufficient to describe the band structure in the gap region rather well and justification for this is given from symmetry arguments. The anisotropic nature of the band structure leads in turn to an anisotropic Rashba effect, where the magnitude of the spin splitting caused by an applied electric field is not only momentum dependent, but also depends on the direction of (k) over right arrow. The Rashba Hamiltonian is generalized for the anisotropic case, which reads: H-R = alpha(R) ((sigma) over right arrow x (k) over right arrow).(z) over cap, where the scaled momentum (k) over right arrow contains the anisotropy effect. The Rashba effect is studied quantitatively for BP from ab initio density-functional calculations in the presence of an applied electric field. A byproduct of this work is the demonstration that the strength of the spin-orbit coupling for the outermost electrons in the atoms, which are relevant for the solids, increases only as the Landau-Lifshitz Z(2) scaling with the atomic number Z, rather than the higher power Z(4) scaling, as sometimes thought.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus",
volume = "92",
number = "3",
doi = "10.1103/PhysRevB.92.035135"
}

Popović, Z. S., Kurdestany, J. M.,& Satpathy, S.. (2015). Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus. in Physical Review B: Condensed Matter and Materials Physics, 92(3).
https://doi.org/10.1103/PhysRevB.92.035135

Popović ZS, Kurdestany JM, Satpathy S. Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus. in Physical Review B: Condensed Matter and Materials Physics. 2015;92(3).
doi:10.1103/PhysRevB.92.035135 .

Popović, Zoran S., Kurdestany, Jamshid Moradi, Satpathy, Sashi, "Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus" in Physical Review B: Condensed Matter and Materials Physics, 92, no. 3 (2015),
https://doi.org/10.1103/PhysRevB.92.035135 . .

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  - Shanavas, K. V.
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5913
AB  - Using density-functional methods, we study the electronic structure of Ba3CuSb2O9, a candidate material for the quantum spin liquid behavior. We study both the triangular lattice as well as the recently proposed hexagonal lattice structures with flipped Cu-Sb dumbbells. The band structure near the Fermi energy is described very well by a tight-binding Hamiltonian involving the Cu (e(g)) orbitals, confirming their central role in the physics of the problem. A minimal tight-binding Hamiltonian for the triangular structure is presented. The Cu (d(9)) ions (a single e(g) hole in the band structure) present in the compound are expected to be Jahn-Teller centers, while the nature of the Jahn-Teller distortions in this material is still under debate. Solving a simple model by exact diagonalization, we show that electronic correlation effects in general enhance the tendency towards a Jahn-Teller distortion by reducing the kinetic energy due to correlation effects. Our density-functional calculations do indeed show a significant Jahn-Teller distortion of the CuO6 octahedra when we include the correlation effects within the Coulomb-corrected GGA+U method, so that the Jahn-Teller effect is correlation driven. We argue for the presence of a random static Jahn-Teller distortion in the hexagonal structure rather than a dynamical one because of the broken octahedral symmetry around the CuO6 octahedra and the potential fluctuations inherently present in the system caused by a significant disorder, which is believed to be present, in particular, due to the flipped Cu-Sb dumbbells.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound
VL  - 89
IS  - 8
DO  - 10.1103/PhysRevB.89.085130
ER  - 

@article{
author = "Shanavas, K. V. and Popović, Zoran S. and Satpathy, Sashi",
year = "2014",
abstract = "Using density-functional methods, we study the electronic structure of Ba3CuSb2O9, a candidate material for the quantum spin liquid behavior. We study both the triangular lattice as well as the recently proposed hexagonal lattice structures with flipped Cu-Sb dumbbells. The band structure near the Fermi energy is described very well by a tight-binding Hamiltonian involving the Cu (e(g)) orbitals, confirming their central role in the physics of the problem. A minimal tight-binding Hamiltonian for the triangular structure is presented. The Cu (d(9)) ions (a single e(g) hole in the band structure) present in the compound are expected to be Jahn-Teller centers, while the nature of the Jahn-Teller distortions in this material is still under debate. Solving a simple model by exact diagonalization, we show that electronic correlation effects in general enhance the tendency towards a Jahn-Teller distortion by reducing the kinetic energy due to correlation effects. Our density-functional calculations do indeed show a significant Jahn-Teller distortion of the CuO6 octahedra when we include the correlation effects within the Coulomb-corrected GGA+U method, so that the Jahn-Teller effect is correlation driven. We argue for the presence of a random static Jahn-Teller distortion in the hexagonal structure rather than a dynamical one because of the broken octahedral symmetry around the CuO6 octahedra and the potential fluctuations inherently present in the system caused by a significant disorder, which is believed to be present, in particular, due to the flipped Cu-Sb dumbbells.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound",
volume = "89",
number = "8",
doi = "10.1103/PhysRevB.89.085130"
}

Shanavas, K. V., Popović, Z. S.,& Satpathy, S.. (2014). Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound. in Physical Review B: Condensed Matter and Materials Physics, 89(8).
https://doi.org/10.1103/PhysRevB.89.085130

Shanavas KV, Popović ZS, Satpathy S. Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound. in Physical Review B: Condensed Matter and Materials Physics. 2014;89(8).
doi:10.1103/PhysRevB.89.085130 .

Shanavas, K. V., Popović, Zoran S., Satpathy, Sashi, "Electronic structure of Ba3CuSb2O9: A candidate quantum spin liquid compound" in Physical Review B: Condensed Matter and Materials Physics, 89, no. 8 (2014),
https://doi.org/10.1103/PhysRevB.89.085130 . .

TY  - JOUR
AU  - Shanavas, K. V.
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/146
AB  - We show that the Rashba spin-orbit interaction in d electron solids, which originates from the broken inversion symmetry at surfaces or interfaces, is strongly dependent on the orbital characters of the bands involved. This is studied by developing a tight-binding model in the presence of a uniform perpendicular electric field and spin-orbit coupling. We argue that for valence electrons, the spin-orbit coupling strength scales only as the square of the atomic number. The electric field distorts the d orbitals through the admixture of p and f states and also introduces intersite overlap parameters. Expressions for Rashba coefficients for the bands are obtained in both weak and strong spin-orbit interaction limits and are shown to be orbital dependent. The results are compared with first-principles calculations for model systems, showing good agreement. Our study demonstrates the orbital-dependent gate control of the Rashba effect for the purposes of oxide electronics.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Theoretical model for Rashba spin-orbit interaction in d electrons
VL  - 90
IS  - 16
DO  - 10.1103/PhysRevB.90.165108
ER  - 

@article{
author = "Shanavas, K. V. and Popović, Zoran S. and Satpathy, Sashi",
year = "2014",
abstract = "We show that the Rashba spin-orbit interaction in d electron solids, which originates from the broken inversion symmetry at surfaces or interfaces, is strongly dependent on the orbital characters of the bands involved. This is studied by developing a tight-binding model in the presence of a uniform perpendicular electric field and spin-orbit coupling. We argue that for valence electrons, the spin-orbit coupling strength scales only as the square of the atomic number. The electric field distorts the d orbitals through the admixture of p and f states and also introduces intersite overlap parameters. Expressions for Rashba coefficients for the bands are obtained in both weak and strong spin-orbit interaction limits and are shown to be orbital dependent. The results are compared with first-principles calculations for model systems, showing good agreement. Our study demonstrates the orbital-dependent gate control of the Rashba effect for the purposes of oxide electronics.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Theoretical model for Rashba spin-orbit interaction in d electrons",
volume = "90",
number = "16",
doi = "10.1103/PhysRevB.90.165108"
}

Shanavas, K. V., Popović, Z. S.,& Satpathy, S.. (2014). Theoretical model for Rashba spin-orbit interaction in d electrons. in Physical Review B: Condensed Matter and Materials Physics, 90(16).
https://doi.org/10.1103/PhysRevB.90.165108

Shanavas KV, Popović ZS, Satpathy S. Theoretical model for Rashba spin-orbit interaction in d electrons. in Physical Review B: Condensed Matter and Materials Physics. 2014;90(16).
doi:10.1103/PhysRevB.90.165108 .

Shanavas, K. V., Popović, Zoran S., Satpathy, Sashi, "Theoretical model for Rashba spin-orbit interaction in d electrons" in Physical Review B: Condensed Matter and Materials Physics, 90, no. 16 (2014),
https://doi.org/10.1103/PhysRevB.90.165108 . .

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  - Validžić, Ivana Lj.
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5495
AB  - We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.
T2  - Journal of Nanoparticle Research
T1  - Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles
VL  - 15
IS  - 1
DO  - 10.1007/s11051-012-1347-x
ER  - 

@article{
author = "Validžić, Ivana Lj. and Abazović, Nadica and Mitrić, Miodrag and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.",
journal = "Journal of Nanoparticle Research",
title = "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles",
volume = "15",
number = "1",
doi = "10.1007/s11051-012-1347-x"
}

Validžić, I. Lj., Abazović, N., Mitrić, M., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2013). Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles. in Journal of Nanoparticle Research, 15(1).
https://doi.org/10.1007/s11051-012-1347-x

Validžić IL, Abazović N, Mitrić M, Lalić MV, Popović ZS, Vukajlović FR. Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles. in Journal of Nanoparticle Research. 2013;15(1).
doi:10.1007/s11051-012-1347-x .

Validžić, Ivana Lj., Abazović, Nadica, Mitrić, Miodrag, Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles" in Journal of Nanoparticle Research, 15, no. 1 (2013),
https://doi.org/10.1007/s11051-012-1347-x . .

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 .

TY  - JOUR
AU  - Nanda, B. R. K.
AU  - Sherafati, M.
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5390
T2  - New Journal of Physics
T1  - Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012)
VL  - 15
SP  - 039501
DO  - 10.1088/1367-2630/15/3/039501
ER  - 

@article{
author = "Nanda, B. R. K. and Sherafati, M. and Popović, Zoran S. and Satpathy, Sashi",
year = "2013",
journal = "New Journal of Physics",
title = "Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012)",
volume = "15",
pages = "039501",
doi = "10.1088/1367-2630/15/3/039501"
}

Nanda, B. R. K., Sherafati, M., Popović, Z. S.,& Satpathy, S.. (2013). Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012). in New Journal of Physics, 15, 039501.
https://doi.org/10.1088/1367-2630/15/3/039501

Nanda BRK, Sherafati M, Popović ZS, Satpathy S. Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012). in New Journal of Physics. 2013;15:039501.
doi:10.1088/1367-2630/15/3/039501 .

Nanda, B. R. K., Sherafati, M., Popović, Zoran S., Satpathy, Sashi, "Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012)" in New Journal of Physics, 15 (2013):039501,
https://doi.org/10.1088/1367-2630/15/3/039501 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2012
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5013
AB  - Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. 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 the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Electronic structure and optical properties of CuWO4: An ab initio study
VL  - 63
SP  - 163
EP  - 167
DO  - 10.1016/j.commatsci.2012.05.074
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2012",
abstract = "Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. 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 the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Electronic structure and optical properties of CuWO4: An ab initio study",
volume = "63",
pages = "163-167",
doi = "10.1016/j.commatsci.2012.05.074"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2012). Electronic structure and optical properties of CuWO4: An ab initio study. in Computational Materials Science, 63, 163-167.
https://doi.org/10.1016/j.commatsci.2012.05.074

Lalić MV, Popović ZS, Vukajlović FR. Electronic structure and optical properties of CuWO4: An ab initio study. in Computational Materials Science. 2012;63:163-167.
doi:10.1016/j.commatsci.2012.05.074 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Electronic structure and optical properties of CuWO4: An ab initio study" in Computational Materials Science, 63 (2012):163-167,
https://doi.org/10.1016/j.commatsci.2012.05.074 . .

TY  - JOUR
AU  - Nanda, B. R. K.
AU  - Sherafati, M.
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2012
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4991
AB  - We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding and impurity Greens function approaches. Density-functional studies are performed with the all-electron spin-polarized linear augmented plane wave (LAPW) method. The three sp(2)sigma dangling bonds adjacent to the vacancy introduce localized states (V sigma) in the mid-gap region, which split due to the crystal field and a Jahn-Teller distortion, while the p(z)pi states introduce a sharp resonance state (V pi) in the band structure. For a planar structure, symmetry strictly forbids hybridization between the sigma and the pi states, so that these bands are clearly identifiable in the calculated band structure. As to the magnetic moment of the vacancy, the Hunds rule coupling aligns the spins of the four localized V sigma(1) up down arrow, V sigma(2) up arrow and V pi up arrow electrons, resulting in an S = 1 state, with a magnetic moment of 2 mu(B), which is reduced by about 0.3 mu(B) due to the anti-ferromagnetic spin polarization of the pi band itinerant states in the vicinity of the vacancy. This results in the net magnetic moment of 1.7 mu(B). Using the Lippmann-Schwinger equation, we reproduce the well-known similar to 1/r decay of the localized V pi wave function with distance, and in addition, find an interference term coming from the two Dirac points, previously unnoticed in the literature. The long-range nature of the V pi wave function is a unique feature of the graphene vacancy and we suggest that this may be one of the reasons for the widely varying relaxed structures and magnetic moments reported from the supercell band calculations in the literature.
T2  - New Journal of Physics
T1  - Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies
VL  - 14
SP  - 083004
DO  - 10.1088/1367-2630/14/8/083004
ER  - 

@article{
author = "Nanda, B. R. K. and Sherafati, M. and Popović, Zoran S. and Satpathy, Sashi",
year = "2012",
abstract = "We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding and impurity Greens function approaches. Density-functional studies are performed with the all-electron spin-polarized linear augmented plane wave (LAPW) method. The three sp(2)sigma dangling bonds adjacent to the vacancy introduce localized states (V sigma) in the mid-gap region, which split due to the crystal field and a Jahn-Teller distortion, while the p(z)pi states introduce a sharp resonance state (V pi) in the band structure. For a planar structure, symmetry strictly forbids hybridization between the sigma and the pi states, so that these bands are clearly identifiable in the calculated band structure. As to the magnetic moment of the vacancy, the Hunds rule coupling aligns the spins of the four localized V sigma(1) up down arrow, V sigma(2) up arrow and V pi up arrow electrons, resulting in an S = 1 state, with a magnetic moment of 2 mu(B), which is reduced by about 0.3 mu(B) due to the anti-ferromagnetic spin polarization of the pi band itinerant states in the vicinity of the vacancy. This results in the net magnetic moment of 1.7 mu(B). Using the Lippmann-Schwinger equation, we reproduce the well-known similar to 1/r decay of the localized V pi wave function with distance, and in addition, find an interference term coming from the two Dirac points, previously unnoticed in the literature. The long-range nature of the V pi wave function is a unique feature of the graphene vacancy and we suggest that this may be one of the reasons for the widely varying relaxed structures and magnetic moments reported from the supercell band calculations in the literature.",
journal = "New Journal of Physics",
title = "Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies",
volume = "14",
pages = "083004",
doi = "10.1088/1367-2630/14/8/083004"
}

Nanda, B. R. K., Sherafati, M., Popović, Z. S.,& Satpathy, S.. (2012). Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies. in New Journal of Physics, 14, 083004.
https://doi.org/10.1088/1367-2630/14/8/083004

Nanda BRK, Sherafati M, Popović ZS, Satpathy S. Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies. in New Journal of Physics. 2012;14:083004.
doi:10.1088/1367-2630/14/8/083004 .

Nanda, B. R. K., Sherafati, M., Popović, Zoran S., Satpathy, Sashi, "Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies" in New Journal of Physics, 14 (2012):083004,
https://doi.org/10.1088/1367-2630/14/8/083004 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Nanda, B. R. K.
AU  - Satpathy, Sashi
PY  - 2012
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5023
AB  - We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
VL  - 86
IS  - 8
DO  - 10.1103/PhysRevB.86.085458
ER  - 

@article{
author = "Popović, Zoran S. and Nanda, B. R. K. and Satpathy, Sashi",
year = "2012",
abstract = "We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy",
volume = "86",
number = "8",
doi = "10.1103/PhysRevB.86.085458"
}

Popović, Z. S., Nanda, B. R. K.,& Satpathy, S.. (2012). Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy. in Physical Review B: Condensed Matter and Materials Physics, 86(8).
https://doi.org/10.1103/PhysRevB.86.085458

Popović ZS, Nanda BRK, Satpathy S. Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy. in Physical Review B: Condensed Matter and Materials Physics. 2012;86(8).
doi:10.1103/PhysRevB.86.085458 .

Popović, Zoran S., Nanda, B. R. K., Satpathy, Sashi, "Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy" in Physical Review B: Condensed Matter and Materials Physics, 86, no. 8 (2012),
https://doi.org/10.1103/PhysRevB.86.085458 . .

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2011
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4219
AB  - Ab initio calculations based on the density-functional theory have been employed to study the electronic and magnetic properties of copper tungstate CuWO4, as well as its optical characteristics in the ultraviolet region, up to 40 eV. The electronic structure around the band gap is dominated by the O p- and the Cu d-states and it is quite different from the recent spin-restricted calculations of the same compound. The most stable antiferromagnetic state and the values of magnetic moments at Cu sites and 0(3) oxygen atomic sites (closest to Cu2+ ions in zigzag antiferromagnetic chains) are in agreement with experiments. The gap is found to be indirect with the acceptable value only after use of the LDA + U rotationally invariant self-consistent full potential linearized augmented plane wave (FP LAPW) approach. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that absorption process involves significant energy flow from the O ions to the Cu ions. (C) 2010 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate
VL  - 50
IS  - 3
SP  - 1179
EP  - 1186
DO  - 10.1016/j.commatsci.2010.11.018
ER  - 

@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2011",
abstract = "Ab initio calculations based on the density-functional theory have been employed to study the electronic and magnetic properties of copper tungstate CuWO4, as well as its optical characteristics in the ultraviolet region, up to 40 eV. The electronic structure around the band gap is dominated by the O p- and the Cu d-states and it is quite different from the recent spin-restricted calculations of the same compound. The most stable antiferromagnetic state and the values of magnetic moments at Cu sites and 0(3) oxygen atomic sites (closest to Cu2+ ions in zigzag antiferromagnetic chains) are in agreement with experiments. The gap is found to be indirect with the acceptable value only after use of the LDA + U rotationally invariant self-consistent full potential linearized augmented plane wave (FP LAPW) approach. The optical spectra are analyzed, compared, and interpreted in terms of calculated band structures. It is shown that absorption process involves significant energy flow from the O ions to the Cu ions. (C) 2010 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate",
volume = "50",
number = "3",
pages = "1179-1186",
doi = "10.1016/j.commatsci.2010.11.018"
}

Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (2011). Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate. in Computational Materials Science, 50(3), 1179-1186.
https://doi.org/10.1016/j.commatsci.2010.11.018

Lalić MV, Popović ZS, Vukajlović FR. Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate. in Computational Materials Science. 2011;50(3):1179-1186.
doi:10.1016/j.commatsci.2010.11.018 .

Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate" in Computational Materials Science, 50, no. 3 (2011):1179-1186,
https://doi.org/10.1016/j.commatsci.2010.11.018 . .

TY  - JOUR
AU  - Vukajlović, Filip R.
AU  - Popović, Zoran S.
AU  - Baldereschi, Alfonso
AU  - Šljivančanin, Željko
PY  - 2010
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3922
AB  - By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic. However, the type of exchange interaction between Fe atoms can be changed by increasing H coverage. At fully hydrogenated Ir surface the Fe wires themselves are decorated with hydrogen, which gives rise to the ferromagnetic coupling between adjacent Fe atoms.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)
VL  - 81
IS  - 8
DO  - 10.1103/PhysRevB.81.085425
ER  - 

@article{
author = "Vukajlović, Filip R. and Popović, Zoran S. and Baldereschi, Alfonso and Šljivančanin, Željko",
year = "2010",
abstract = "By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic. However, the type of exchange interaction between Fe atoms can be changed by increasing H coverage. At fully hydrogenated Ir surface the Fe wires themselves are decorated with hydrogen, which gives rise to the ferromagnetic coupling between adjacent Fe atoms.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)",
volume = "81",
number = "8",
doi = "10.1103/PhysRevB.81.085425"
}

Vukajlović, F. R., Popović, Z. S., Baldereschi, A.,& Šljivančanin, Ž.. (2010). Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100). in Physical Review B: Condensed Matter and Materials Physics, 81(8).
https://doi.org/10.1103/PhysRevB.81.085425

Vukajlović FR, Popović ZS, Baldereschi A, Šljivančanin Ž. Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100). in Physical Review B: Condensed Matter and Materials Physics. 2010;81(8).
doi:10.1103/PhysRevB.81.085425 .

Vukajlović, Filip R., Popović, Zoran S., Baldereschi, Alfonso, Šljivančanin, Željko, "Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)" in Physical Review B: Condensed Matter and Materials Physics, 81, no. 8 (2010),
https://doi.org/10.1103/PhysRevB.81.085425 . .

TY  - JOUR
AU  - Borjan, Zoran
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
AU  - Vukajlović, Filip R.
PY  - 2008
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3483
AB  - By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) compound is obtained. Our calculations have shown that the specific antiferromagnetic ordering, in accordance with experimental findings, is the most stable one. The total energies calculated for the several possible magnetic states of the title compound in the orthorhombic phase enable us to estimate spin exchange interactions for nearest J(nn)=-1.60 meV and next(-) nearest neighbors J(nnn)=-0.21 meV. Calculated Curie-Weiss temperature in the mean-field approximation is in excellent agreement with the measured magnetic phase transition temperature.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations
VL  - 77
IS  - 21
DO  - 10.1103/PhysRevB.77.212402
ER  - 

@article{
author = "Borjan, Zoran and Popović, Zoran S. and Šljivančanin, Željko and Vukajlović, Filip R.",
year = "2008",
abstract = "By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) compound is obtained. Our calculations have shown that the specific antiferromagnetic ordering, in accordance with experimental findings, is the most stable one. The total energies calculated for the several possible magnetic states of the title compound in the orthorhombic phase enable us to estimate spin exchange interactions for nearest J(nn)=-1.60 meV and next(-) nearest neighbors J(nnn)=-0.21 meV. Calculated Curie-Weiss temperature in the mean-field approximation is in excellent agreement with the measured magnetic phase transition temperature.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations",
volume = "77",
number = "21",
doi = "10.1103/PhysRevB.77.212402"
}

Borjan, Z., Popović, Z. S., Šljivančanin, Ž.,& Vukajlović, F. R.. (2008). Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations. in Physical Review B: Condensed Matter and Materials Physics, 77(21).
https://doi.org/10.1103/PhysRevB.77.212402

Borjan Z, Popović ZS, Šljivančanin Ž, Vukajlović FR. Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations. in Physical Review B: Condensed Matter and Materials Physics. 2008;77(21).
doi:10.1103/PhysRevB.77.212402 .

Borjan, Zoran, Popović, Zoran S., Šljivančanin, Željko, Vukajlović, Filip R., "Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations" in Physical Review B: Condensed Matter and Materials Physics, 77, no. 21 (2008),
https://doi.org/10.1103/PhysRevB.77.212402 . .

TY  - JOUR
AU  - Larson, P.
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2008
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3484
AB  - We have studied the effect of the lattice relaxation on the interface electronic structure of LaTiO3/SrTiO3, focusing in particular on the wedge-shaped potential, the interface sub-bands, and the orbital ordering, from density-functional calculations using the linearized augmented plane-wave and the linear muffin-tin orbital methods. We find that the extra screening due to the lattice relaxation is about as strong as the screening due to the electronic polarization alone, approximately doubling the value of the short-range dielectric constant as compared to the unrelaxed case. The additional screening reduces the interface electric field and spreads the two-dimensional electron gas further away from the interface, to about four to five layers into the SrTiO3 bulk on either side of the interface. The electronic band structure indicates distinct interface sub-bands, derived from the individual interface layers. The orbital-ordered state is quite interesting. While it consists of mainly the Ti(xy) orbitals oriented parallel to the interface for the first layer Ti, with or without the lattice relaxation, it switches to Ti(xz/yz) character as one goes beyond the first layer into the bulk.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3
VL  - 77
IS  - 24
DO  - 10.1103/PhysRevB.77.245122
ER  - 

@article{
author = "Larson, P. and Popović, Zoran S. and Satpathy, Sashi",
year = "2008",
abstract = "We have studied the effect of the lattice relaxation on the interface electronic structure of LaTiO3/SrTiO3, focusing in particular on the wedge-shaped potential, the interface sub-bands, and the orbital ordering, from density-functional calculations using the linearized augmented plane-wave and the linear muffin-tin orbital methods. We find that the extra screening due to the lattice relaxation is about as strong as the screening due to the electronic polarization alone, approximately doubling the value of the short-range dielectric constant as compared to the unrelaxed case. The additional screening reduces the interface electric field and spreads the two-dimensional electron gas further away from the interface, to about four to five layers into the SrTiO3 bulk on either side of the interface. The electronic band structure indicates distinct interface sub-bands, derived from the individual interface layers. The orbital-ordered state is quite interesting. While it consists of mainly the Ti(xy) orbitals oriented parallel to the interface for the first layer Ti, with or without the lattice relaxation, it switches to Ti(xz/yz) character as one goes beyond the first layer into the bulk.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3",
volume = "77",
number = "24",
doi = "10.1103/PhysRevB.77.245122"
}

Larson, P., Popović, Z. S.,& Satpathy, S.. (2008). Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3. in Physical Review B: Condensed Matter and Materials Physics, 77(24).
https://doi.org/10.1103/PhysRevB.77.245122

Larson P, Popović ZS, Satpathy S. Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3. in Physical Review B: Condensed Matter and Materials Physics. 2008;77(24).
doi:10.1103/PhysRevB.77.245122 .

Larson, P., Popović, Zoran S., Satpathy, Sashi, "Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3" in Physical Review B: Condensed Matter and Materials Physics, 77, no. 24 (2008),
https://doi.org/10.1103/PhysRevB.77.245122 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
AU  - Martin, Richard M.
PY  - 2008
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3595
AB  - Transport measurements of the two-dimensional electron gas at the LaAlO3-SrTiO3 interface have found a density of carriers much lower than expected from the polar catastrophe arguments. From a detail density-functional study, we suggest how this discrepancy may be reconciled. We find that electrons occupy multiple subbands at the interface leading to a rich array of transport properties. Some electrons are confined to a single interfacial layer and susceptible to localization, while others with small masses and extended over several layers are expected to contribute to transport.
T2  - Physical Review Letters
T1  - Origin of the Two-Dimensional Electron Gas Carrier Density at the LaAlO3 on SrTiO3 Interface
VL  - 101
IS  - 25
DO  - 10.1103/PhysRevLett.101.256801
ER  - 

@article{
author = "Popović, Zoran S. and Satpathy, Sashi and Martin, Richard M.",
year = "2008",
abstract = "Transport measurements of the two-dimensional electron gas at the LaAlO3-SrTiO3 interface have found a density of carriers much lower than expected from the polar catastrophe arguments. From a detail density-functional study, we suggest how this discrepancy may be reconciled. We find that electrons occupy multiple subbands at the interface leading to a rich array of transport properties. Some electrons are confined to a single interfacial layer and susceptible to localization, while others with small masses and extended over several layers are expected to contribute to transport.",
journal = "Physical Review Letters",
title = "Origin of the Two-Dimensional Electron Gas Carrier Density at the LaAlO3 on SrTiO3 Interface",
volume = "101",
number = "25",
doi = "10.1103/PhysRevLett.101.256801"
}

Popović, Z. S., Satpathy, S.,& Martin, R. M.. (2008). Origin of the Two-Dimensional Electron Gas Carrier Density at the LaAlO3 on SrTiO3 Interface. in Physical Review Letters, 101(25).
https://doi.org/10.1103/PhysRevLett.101.256801

Popović ZS, Satpathy S, Martin RM. Origin of the Two-Dimensional Electron Gas Carrier Density at the LaAlO3 on SrTiO3 Interface. in Physical Review Letters. 2008;101(25).
doi:10.1103/PhysRevLett.101.256801 .

Popović, Zoran S., Satpathy, Sashi, Martin, Richard M., "Origin of the Two-Dimensional Electron Gas Carrier Density at the LaAlO3 on SrTiO3 Interface" in Physical Review Letters, 101, no. 25 (2008),
https://doi.org/10.1103/PhysRevLett.101.256801 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
AU  - Vukajlović, Filip R.
PY  - 2006
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3031
T2  - Physical Review Letters
T1  - Comment on Sodium pyroxene NaTiSi2O6: Possible haldane spin-1 chain system - Popovic et al. reply
VL  - 96
IS  - 24
DO  - 10.1103/PhysRevLett.96.249702
ER  - 

@article{
author = "Popović, Zoran S. and Šljivančanin, Željko and Vukajlović, Filip R.",
year = "2006",
journal = "Physical Review Letters",
title = "Comment on Sodium pyroxene NaTiSi2O6: Possible haldane spin-1 chain system - Popovic et al. reply",
volume = "96",
number = "24",
doi = "10.1103/PhysRevLett.96.249702"
}

Popović, Z. S., Šljivančanin, Ž.,& Vukajlović, F. R.. (2006). Comment on Sodium pyroxene NaTiSi2O6: Possible haldane spin-1 chain system - Popovic et al. reply. in Physical Review Letters, 96(24).
https://doi.org/10.1103/PhysRevLett.96.249702

Popović ZS, Šljivančanin Ž, Vukajlović FR. Comment on Sodium pyroxene NaTiSi2O6: Possible haldane spin-1 chain system - Popovic et al. reply. in Physical Review Letters. 2006;96(24).
doi:10.1103/PhysRevLett.96.249702 .

Popović, Zoran S., Šljivančanin, Željko, Vukajlović, Filip R., "Comment on Sodium pyroxene NaTiSi2O6: Possible haldane spin-1 chain system - Popovic et al. reply" in Physical Review Letters, 96, no. 24 (2006),
https://doi.org/10.1103/PhysRevLett.96.249702 . .

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
AU  - Baldereschi, Alfonso
PY  - 2006
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3114
AB  - Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by calculating the binding energies and diffusion barriers of Co atoms on Pt(332), and the adsorption geometries of Co dimers and trimers on the same surface. We show that experimentally observed monoatomic Co wires formed at the step edges are kinetically favored over another thermodynamically equally stable structure found in our calculations. The spin magnetic moment of monatomic wires supported by Pt(332) is 3.74 mu(B) per Co atom, more than 50% larger than that of free-standing wires. This enhancement is explained in terms of the spin-dependent hybridization between Pt-5d and Co-3d states.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)
VL  - 74
IS  - 13
DO  - 10.1103/PhysRevB.74.134412
ER  - 

@article{
author = "Šljivančanin, Željko and Popović, Zoran S. and Vukajlović, Filip R. and Baldereschi, Alfonso",
year = "2006",
abstract = "Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by calculating the binding energies and diffusion barriers of Co atoms on Pt(332), and the adsorption geometries of Co dimers and trimers on the same surface. We show that experimentally observed monoatomic Co wires formed at the step edges are kinetically favored over another thermodynamically equally stable structure found in our calculations. The spin magnetic moment of monatomic wires supported by Pt(332) is 3.74 mu(B) per Co atom, more than 50% larger than that of free-standing wires. This enhancement is explained in terms of the spin-dependent hybridization between Pt-5d and Co-3d states.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)",
volume = "74",
number = "13",
doi = "10.1103/PhysRevB.74.134412"
}

Šljivančanin, Ž., Popović, Z. S., Vukajlović, F. R.,& Baldereschi, A.. (2006). Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332). in Physical Review B: Condensed Matter and Materials Physics, 74(13).
https://doi.org/10.1103/PhysRevB.74.134412

Šljivančanin Ž, Popović ZS, Vukajlović FR, Baldereschi A. Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332). in Physical Review B: Condensed Matter and Materials Physics. 2006;74(13).
doi:10.1103/PhysRevB.74.134412 .

Šljivančanin, Željko, Popović, Zoran S., Vukajlović, Filip R., Baldereschi, Alfonso, "Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)" in Physical Review B: Condensed Matter and Materials Physics, 74, no. 13 (2006),
https://doi.org/10.1103/PhysRevB.74.134412 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2005
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2884
AB  - Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated, lattice-matched perovskite titanates (SrTiO3)(n)/(LaTiO3)(m) reveal a classic wedge-shaped potential well for the monolayer (m=1) structure, originating from the Coulomb potential of a two-dimensional charged La sheet. The potential in turn confines the electrons in the Airy-function-localized states. Magnetism is suppressed for the monolayer structure, while in structures with a thicker LaTiO3 part, bulk antiferromagnetism is recovered, with a narrow transition region separating the magnetic LaTiO3 and the nonmagnetic SrTiO3.
T2  - Physical Review Letters
T1  - Wedge-shaped potential and Airy-function electron localization in oxide superlattices
VL  - 94
IS  - 17
DO  - 10.1103/PhysRevLett.94.176805
ER  - 

@article{
author = "Popović, Zoran S. and Satpathy, Sashi",
year = "2005",
abstract = "Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated, lattice-matched perovskite titanates (SrTiO3)(n)/(LaTiO3)(m) reveal a classic wedge-shaped potential well for the monolayer (m=1) structure, originating from the Coulomb potential of a two-dimensional charged La sheet. The potential in turn confines the electrons in the Airy-function-localized states. Magnetism is suppressed for the monolayer structure, while in structures with a thicker LaTiO3 part, bulk antiferromagnetism is recovered, with a narrow transition region separating the magnetic LaTiO3 and the nonmagnetic SrTiO3.",
journal = "Physical Review Letters",
title = "Wedge-shaped potential and Airy-function electron localization in oxide superlattices",
volume = "94",
number = "17",
doi = "10.1103/PhysRevLett.94.176805"
}

Popović, Z. S.,& Satpathy, S.. (2005). Wedge-shaped potential and Airy-function electron localization in oxide superlattices. in Physical Review Letters, 94(17).
https://doi.org/10.1103/PhysRevLett.94.176805

Popović ZS, Satpathy S. Wedge-shaped potential and Airy-function electron localization in oxide superlattices. in Physical Review Letters. 2005;94(17).
doi:10.1103/PhysRevLett.94.176805 .

Popović, Zoran S., Satpathy, Sashi, "Wedge-shaped potential and Airy-function electron localization in oxide superlattices" in Physical Review Letters, 94, no. 17 (2005),
https://doi.org/10.1103/PhysRevLett.94.176805 . .

TY  - JOUR
AU  - Saha-Dasgupta, T
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2005
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2913
AB  - The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on the density-functional methods. We find that correlation effects beyond the local density approximation as well as lattice distortions are necessary to describe the electronic properties of both compounds. It is the intricate interplay between lattice distortion and correlation effect that describes both the charge disproportionation and insulating ground state within the band theory, as is observed in these compounds.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds
VL  - 72
IS  - 4
DO  - 10.1103/PhysRevB.72.045143
ER  - 

@article{
author = "Saha-Dasgupta, T and Popović, Zoran S. and Satpathy, Sashi",
year = "2005",
abstract = "The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on the density-functional methods. We find that correlation effects beyond the local density approximation as well as lattice distortions are necessary to describe the electronic properties of both compounds. It is the intricate interplay between lattice distortion and correlation effect that describes both the charge disproportionation and insulating ground state within the band theory, as is observed in these compounds.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds",
volume = "72",
number = "4",
doi = "10.1103/PhysRevB.72.045143"
}

Saha-Dasgupta, T., Popović, Z. S.,& Satpathy, S.. (2005). Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds. in Physical Review B: Condensed Matter and Materials Physics, 72(4).
https://doi.org/10.1103/PhysRevB.72.045143

Saha-Dasgupta T, Popović ZS, Satpathy S. Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds. in Physical Review B: Condensed Matter and Materials Physics. 2005;72(4).
doi:10.1103/PhysRevB.72.045143 .

Saha-Dasgupta, T, Popović, Zoran S., Satpathy, Sashi, "Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds" in Physical Review B: Condensed Matter and Materials Physics, 72, no. 4 (2005),
https://doi.org/10.1103/PhysRevB.72.045143 . .