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  - 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  - 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  - 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  - 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  - 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 . .

TY  - JOUR
AU  - Satpathy, Sashi
AU  - Popović, Zoran S.
AU  - Mitchel, WC
PY  - 2004
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2767
AB  - We present a systematic study of the sheet carrier density and valence-band offset in the GaN/AlxGa1-xN(0001) heterostructure as a function of x from ab initio density-functional methods. We find that the calculated sheet carrier density increases rapidly with x for xless than or equal to0.3 in good agreement with experiments, but beyond this concentration, it quickly saturates to a value of about 2x10(13) cm(-2). The band offset shows a small asymmetry between the Ga-face and N-face interfaces and changes more or less linearly with x, although a small bowing is found. The layer-projected densities of states indicate the formation of the two-dimensional electron gas at the Ga-face interface and confirm the absence of interface states in the gap. (C) 2004 American Institute of Physics.
T2  - Journal of Applied Physics
T1  - Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure
VL  - 95
IS  - 10
SP  - 5597
EP  - 5601
DO  - 10.1063/1.1704869
ER  - 

@article{
author = "Satpathy, Sashi and Popović, Zoran S. and Mitchel, WC",
year = "2004",
abstract = "We present a systematic study of the sheet carrier density and valence-band offset in the GaN/AlxGa1-xN(0001) heterostructure as a function of x from ab initio density-functional methods. We find that the calculated sheet carrier density increases rapidly with x for xless than or equal to0.3 in good agreement with experiments, but beyond this concentration, it quickly saturates to a value of about 2x10(13) cm(-2). The band offset shows a small asymmetry between the Ga-face and N-face interfaces and changes more or less linearly with x, although a small bowing is found. The layer-projected densities of states indicate the formation of the two-dimensional electron gas at the Ga-face interface and confirm the absence of interface states in the gap. (C) 2004 American Institute of Physics.",
journal = "Journal of Applied Physics",
title = "Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure",
volume = "95",
number = "10",
pages = "5597-5601",
doi = "10.1063/1.1704869"
}

Satpathy, S., Popović, Z. S.,& Mitchel, W.. (2004). Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure. in Journal of Applied Physics, 95(10), 5597-5601.
https://doi.org/10.1063/1.1704869

Satpathy S, Popović ZS, Mitchel W. Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure. in Journal of Applied Physics. 2004;95(10):5597-5601.
doi:10.1063/1.1704869 .

Satpathy, Sashi, Popović, Zoran S., Mitchel, WC, "Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure" in Journal of Applied Physics, 95, no. 10 (2004):5597-5601,
https://doi.org/10.1063/1.1704869 . .

TY  - JOUR
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
AU  - Mitchel, WC
PY  - 2004
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2822
AB  - Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site (Mn-Ga) versus the interstitial site (Mn-I). The splitting of the twofold and the threefold degenerate Mn(d) states in the gap are reversed between the two cases, which is explained in terms of the symmetry-controlled hybridization with the neighboring atoms. In contrast to Mn-Ga, which acts as a deep acceptor, Mn-I acts as a donor, suggesting the formation of Coulomb-stabilized complexes such as MnGaMnIMnGa, where the acceptor level of Mn-Ga is passivated by the Mn-I donor. Formation of such passivated clusters might be the reason for the observed low carrier-doping efficiency of Mn in GaN. Even though the Mn states are located well inside the gap, the wave functions are spread far away from the impurity center. This is caused by the hybridization with the nitrogen atoms, which acquire small magnetic moments aligned with the Mn moment. Implications of the differences in the electronic structure for the optical properties are discussed.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic structure of the substitutional versus interstitial manganese in GaN
VL  - 70
IS  - 16
DO  - 10.1103/PhysRevB.70.161308
ER  - 

@article{
author = "Popović, Zoran S. and Satpathy, Sashi and Mitchel, WC",
year = "2004",
abstract = "Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site (Mn-Ga) versus the interstitial site (Mn-I). The splitting of the twofold and the threefold degenerate Mn(d) states in the gap are reversed between the two cases, which is explained in terms of the symmetry-controlled hybridization with the neighboring atoms. In contrast to Mn-Ga, which acts as a deep acceptor, Mn-I acts as a donor, suggesting the formation of Coulomb-stabilized complexes such as MnGaMnIMnGa, where the acceptor level of Mn-Ga is passivated by the Mn-I donor. Formation of such passivated clusters might be the reason for the observed low carrier-doping efficiency of Mn in GaN. Even though the Mn states are located well inside the gap, the wave functions are spread far away from the impurity center. This is caused by the hybridization with the nitrogen atoms, which acquire small magnetic moments aligned with the Mn moment. Implications of the differences in the electronic structure for the optical properties are discussed.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic structure of the substitutional versus interstitial manganese in GaN",
volume = "70",
number = "16",
doi = "10.1103/PhysRevB.70.161308"
}

Popović, Z. S., Satpathy, S.,& Mitchel, W.. (2004). Electronic structure of the substitutional versus interstitial manganese in GaN. in Physical Review B: Condensed Matter and Materials Physics, 70(16).
https://doi.org/10.1103/PhysRevB.70.161308

Popović ZS, Satpathy S, Mitchel W. Electronic structure of the substitutional versus interstitial manganese in GaN. in Physical Review B: Condensed Matter and Materials Physics. 2004;70(16).
doi:10.1103/PhysRevB.70.161308 .

Popović, Zoran S., Satpathy, Sashi, Mitchel, WC, "Electronic structure of the substitutional versus interstitial manganese in GaN" in Physical Review B: Condensed Matter and Materials Physics, 70, no. 16 (2004),
https://doi.org/10.1103/PhysRevB.70.161308 . .

TY  - JOUR
AU  - Meskine, H
AU  - Popović, Zoran S.
AU  - Satpathy, Sashi
PY  - 2002
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2503
AB  - The electronic structure of the Ruddlesden-Popper layered perovskite compound Sr3Mn2O7 is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic, insulating solution is obtained in agreement with the experiments, with a magnetic moment of about 2.52mu(B) for each Mn atom. The magnetic interactions between the Mn atoms, both within the bilayer and between the bilayers, are shown to arise from superexchange. The intrabilayer interaction involves the three-site Mn-O-Mn superexchange much like the case of the well-known CaMnO3, while the interbilayer exchange, mediated via the longer Mn-O-O-Mn superexchange path, is considerably weaker. Consistent with the layered nature of the compound, we find a strong out-of-plane to in-plane band-mass anisotropy for Sr3Mn2O7 (m(z)*/m(x,y)* similar to 10.9 for electrons and similar to4.2 for holes), while for the related compound LaSr2Mn2O7, which is a ferromagnetic metal, we obtain a strong anisotropy in the resistivity rho(c)/rho(ab)similar to40 using kinetic transport theory, in qualitative agreement with the experimental value of similar to100.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7
VL  - 65
IS  - 9
DO  - 10.1103/PhysRevB.65.094402
ER  - 

@article{
author = "Meskine, H and Popović, Zoran S. and Satpathy, Sashi",
year = "2002",
abstract = "The electronic structure of the Ruddlesden-Popper layered perovskite compound Sr3Mn2O7 is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic, insulating solution is obtained in agreement with the experiments, with a magnetic moment of about 2.52mu(B) for each Mn atom. The magnetic interactions between the Mn atoms, both within the bilayer and between the bilayers, are shown to arise from superexchange. The intrabilayer interaction involves the three-site Mn-O-Mn superexchange much like the case of the well-known CaMnO3, while the interbilayer exchange, mediated via the longer Mn-O-O-Mn superexchange path, is considerably weaker. Consistent with the layered nature of the compound, we find a strong out-of-plane to in-plane band-mass anisotropy for Sr3Mn2O7 (m(z)*/m(x,y)* similar to 10.9 for electrons and similar to4.2 for holes), while for the related compound LaSr2Mn2O7, which is a ferromagnetic metal, we obtain a strong anisotropy in the resistivity rho(c)/rho(ab)similar to40 using kinetic transport theory, in qualitative agreement with the experimental value of similar to100.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7",
volume = "65",
number = "9",
doi = "10.1103/PhysRevB.65.094402"
}

Meskine, H., Popović, Z. S.,& Satpathy, S.. (2002). Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7. in Physical Review B: Condensed Matter and Materials Physics, 65(9).
https://doi.org/10.1103/PhysRevB.65.094402

Meskine H, Popović ZS, Satpathy S. Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7. in Physical Review B: Condensed Matter and Materials Physics. 2002;65(9).
doi:10.1103/PhysRevB.65.094402 .

Meskine, H, Popović, Zoran S., Satpathy, Sashi, "Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7" in Physical Review B: Condensed Matter and Materials Physics, 65, no. 9 (2002),
https://doi.org/10.1103/PhysRevB.65.094402 . .

TY  - JOUR
AU  - Popović, Zoran V.
AU  - Satpathy, Sashi
PY  - 2002
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/6330
AB  - The stability of the charge-stacked structure vis-a-vis the charge-alternate structure in the half-doped manganites is studied with a model that includes electronic kinetic energy, onsite and intersite Coulomb interactions, the Jahn-Teller energy, and the antiferromagnetic superexchange between the manganese core spins. It is shown that for a single zigzag chain, the electronic kinetic energy stabilizes the standard chain, with Mn3+ at the bridge site and Mn4+ at the corner site, over the reversed zigzag chain with the two Mn valences interchanged. The electronic kinetic energy and magnetic interactions stabilize the three-dimensional charge-stacked structure, while a large intersite Coulomb interaction Vgreater than or equal toV(c) would stabilize the charge-alternate structure. It is argued that the magnitude of V is small enough that the charge-stacked structure is stabilized in the half-doped manganites such as La1/2Ca1/2MnO3. (C) 2002 American Institute of Physics.
T2  - Journal of Applied Physics
T1  - Charge stacking in the half-doped manganites
VL  - 91
IS  - 10
SP  - 8132
EP  - 8134
DO  - 10.1063/1.1456435
ER  - 

@article{
author = "Popović, Zoran V. and Satpathy, Sashi",
year = "2002",
abstract = "The stability of the charge-stacked structure vis-a-vis the charge-alternate structure in the half-doped manganites is studied with a model that includes electronic kinetic energy, onsite and intersite Coulomb interactions, the Jahn-Teller energy, and the antiferromagnetic superexchange between the manganese core spins. It is shown that for a single zigzag chain, the electronic kinetic energy stabilizes the standard chain, with Mn3+ at the bridge site and Mn4+ at the corner site, over the reversed zigzag chain with the two Mn valences interchanged. The electronic kinetic energy and magnetic interactions stabilize the three-dimensional charge-stacked structure, while a large intersite Coulomb interaction Vgreater than or equal toV(c) would stabilize the charge-alternate structure. It is argued that the magnitude of V is small enough that the charge-stacked structure is stabilized in the half-doped manganites such as La1/2Ca1/2MnO3. (C) 2002 American Institute of Physics.",
journal = "Journal of Applied Physics",
title = "Charge stacking in the half-doped manganites",
volume = "91",
number = "10",
pages = "8132-8134",
doi = "10.1063/1.1456435"
}

Popović, Z. V.,& Satpathy, S.. (2002). Charge stacking in the half-doped manganites. in Journal of Applied Physics, 91(10), 8132-8134.
https://doi.org/10.1063/1.1456435

Popović ZV, Satpathy S. Charge stacking in the half-doped manganites. in Journal of Applied Physics. 2002;91(10):8132-8134.
doi:10.1063/1.1456435 .

Popović, Zoran V., Satpathy, Sashi, "Charge stacking in the half-doped manganites" in Journal of Applied Physics, 91, no. 10 (2002):8132-8134,
https://doi.org/10.1063/1.1456435 . .

TY  - JOUR
AU  - Popović, Zoran V.
AU  - Satpathy, Sashi
PY  - 2002
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/2515
AB  - The microscopic origin of the charge and orbital order in the half-doped manganites is examined from ab initio density-functional calculations and exact diagonalization studies. It is shown that the dominant mechanism responsible for the charge order is the Jahn-Teller coupling, with a lesser but significant contribution from the on-site Coulomb interaction. The band structure shows a sizable interchain coupling between the zigzag chains, leading to a considerable band dispersion normal to the chains, in sharp contrast with the zigzag chain physics.
T2  - Physical Review Letters
T1  - Origin of charge-orbital order in the half-doped manganites
VL  - 88
IS  - 19
DO  - 10.1103/PhysRevLett.88.197201
ER  - 

@article{
author = "Popović, Zoran V. and Satpathy, Sashi",
year = "2002",
abstract = "The microscopic origin of the charge and orbital order in the half-doped manganites is examined from ab initio density-functional calculations and exact diagonalization studies. It is shown that the dominant mechanism responsible for the charge order is the Jahn-Teller coupling, with a lesser but significant contribution from the on-site Coulomb interaction. The band structure shows a sizable interchain coupling between the zigzag chains, leading to a considerable band dispersion normal to the chains, in sharp contrast with the zigzag chain physics.",
journal = "Physical Review Letters",
title = "Origin of charge-orbital order in the half-doped manganites",
volume = "88",
number = "19",
doi = "10.1103/PhysRevLett.88.197201"
}

Popović, Z. V.,& Satpathy, S.. (2002). Origin of charge-orbital order in the half-doped manganites. in Physical Review Letters, 88(19).
https://doi.org/10.1103/PhysRevLett.88.197201

Popović ZV, Satpathy S. Origin of charge-orbital order in the half-doped manganites. in Physical Review Letters. 2002;88(19).
doi:10.1103/PhysRevLett.88.197201 .

Popović, Zoran V., Satpathy, Sashi, "Origin of charge-orbital order in the half-doped manganites" in Physical Review Letters, 88, no. 19 (2002),
https://doi.org/10.1103/PhysRevLett.88.197201 . .

TY  - JOUR
AU  - Satpathy, Sashi
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1996
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1960
AB  - The electronic structures of the perovskite oxides, LaMnO3 and CaMnO3, are studied using density-functional methods. Antiferromagnetic insulating (AFI) solutions are obtained for both compounds within the local-density approximation (LDA). For LaMnO3 the Jahn-Teller distortion, found necessary for the AFI solution, produces occupied Mn(z(2) - 1) orbitals pointed along the long, basal-plane Mn-O bonds. The large on-site Coulomb U and exchange J, obtained from constrained LDA calculations, U approximate to 8-10 eV and J approximate to 0.9 eV, indicate important correlation effects and yield large redistribution of the spectral weight within the LDA + U approach.
T2  - Physical Review Letters
T1  - Electronic structure of the perovskite oxides: La1-xCaxMnO3
VL  - 76
IS  - 6
SP  - 960
EP  - 963
DO  - 10.1103/PhysRevLett.76.960
ER  - 

@article{
author = "Satpathy, Sashi and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1996",
abstract = "The electronic structures of the perovskite oxides, LaMnO3 and CaMnO3, are studied using density-functional methods. Antiferromagnetic insulating (AFI) solutions are obtained for both compounds within the local-density approximation (LDA). For LaMnO3 the Jahn-Teller distortion, found necessary for the AFI solution, produces occupied Mn(z(2) - 1) orbitals pointed along the long, basal-plane Mn-O bonds. The large on-site Coulomb U and exchange J, obtained from constrained LDA calculations, U approximate to 8-10 eV and J approximate to 0.9 eV, indicate important correlation effects and yield large redistribution of the spectral weight within the LDA + U approach.",
journal = "Physical Review Letters",
title = "Electronic structure of the perovskite oxides: La1-xCaxMnO3",
volume = "76",
number = "6",
pages = "960-963",
doi = "10.1103/PhysRevLett.76.960"
}

Satpathy, S., Popović, Z. S.,& Vukajlović, F. R.. (1996). Electronic structure of the perovskite oxides: La1-xCaxMnO3. in Physical Review Letters, 76(6), 960-963.
https://doi.org/10.1103/PhysRevLett.76.960

Satpathy S, Popović ZS, Vukajlović FR. Electronic structure of the perovskite oxides: La1-xCaxMnO3. in Physical Review Letters. 1996;76(6):960-963.
doi:10.1103/PhysRevLett.76.960 .

Satpathy, Sashi, Popović, Zoran S., Vukajlović, Filip R., "Electronic structure of the perovskite oxides: La1-xCaxMnO3" in Physical Review Letters, 76, no. 6 (1996):960-963,
https://doi.org/10.1103/PhysRevLett.76.960 . .

TY  - JOUR
AU  - Satpathy, Sashi
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 1996
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7213
AB  - Using density-functional methods, we study the electronic structures of the lanthanum-based double-exchange perovskite magnets. Antiferromagnetic insulating solutions are obtained for both the end members, LaMnO3 and CaMnO3, within the local density approximation (LDA), with the Jahn-Teller (JT) distortion of the oxygen octrahedron taken into account. The JT distortion splits off the Mn(3d)e(g) bands producing an energy gap within the LDA, with the bands derived from the a (z(2)-1) orbital, pointed along the long basal-plane Mn-O bond, occupied and the (x(2)-y(2)) bands empty. The on-site Coulomb repulsion and the intra-site exchange terms are found to be, respectively, U similar or equal to 8-10 eV and J similar or equal to 0.9 eV, from the constrained density-functional theory. The large value of U as compared to the bandwidth indicates that the manganese perovskite oxides are strongly correlated systems. (C) 1996 American Institute of Physics.
T2  - Journal of Applied Physics
T1  - Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3
VL  - 79
IS  - 8
SP  - 4555
EP  - 4557
DO  - 10.1063/1.361546
ER  - 

@article{
author = "Satpathy, Sashi and Popović, Zoran S. and Vukajlović, Filip R.",
year = "1996",
abstract = "Using density-functional methods, we study the electronic structures of the lanthanum-based double-exchange perovskite magnets. Antiferromagnetic insulating solutions are obtained for both the end members, LaMnO3 and CaMnO3, within the local density approximation (LDA), with the Jahn-Teller (JT) distortion of the oxygen octrahedron taken into account. The JT distortion splits off the Mn(3d)e(g) bands producing an energy gap within the LDA, with the bands derived from the a (z(2)-1) orbital, pointed along the long basal-plane Mn-O bond, occupied and the (x(2)-y(2)) bands empty. The on-site Coulomb repulsion and the intra-site exchange terms are found to be, respectively, U similar or equal to 8-10 eV and J similar or equal to 0.9 eV, from the constrained density-functional theory. The large value of U as compared to the bandwidth indicates that the manganese perovskite oxides are strongly correlated systems. (C) 1996 American Institute of Physics.",
journal = "Journal of Applied Physics",
title = "Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3",
volume = "79",
number = "8",
pages = "4555-4557",
doi = "10.1063/1.361546"
}

Satpathy, S., Popović, Z. S.,& Vukajlović, F. R.. (1996). Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3. in Journal of Applied Physics, 79(8), 4555-4557.
https://doi.org/10.1063/1.361546

Satpathy S, Popović ZS, Vukajlović FR. Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3. in Journal of Applied Physics. 1996;79(8):4555-4557.
doi:10.1063/1.361546 .

Satpathy, Sashi, Popović, Zoran S., Vukajlović, Filip R., "Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3" in Journal of Applied Physics, 79, no. 8 (1996):4555-4557,
https://doi.org/10.1063/1.361546 . .