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Wannier functions and chemical bonding in crystals with the perovskite-like structure : SrTiO3, BaTiO3, PbTiO 3, and LaMnO3. / Usvyat, D. E.; Evarestov, R. A.; Smirnov, V. P.

в: International Journal of Quantum Chemistry, Том 100, № 4 SPEC. ISS., 15.11.2004, стр. 352-359.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Usvyat, DE, Evarestov, RA & Smirnov, VP 2004, 'Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTiO 3, and LaMnO3', International Journal of Quantum Chemistry, Том. 100, № 4 SPEC. ISS., стр. 352-359. https://doi.org/10.1002/qua.10817

APA

Usvyat, D. E., Evarestov, R. A., & Smirnov, V. P. (2004). Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTiO 3, and LaMnO3. International Journal of Quantum Chemistry, 100(4 SPEC. ISS.), 352-359. https://doi.org/10.1002/qua.10817

Vancouver

Usvyat DE, Evarestov RA, Smirnov VP. Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTiO 3, and LaMnO3. International Journal of Quantum Chemistry. 2004 Нояб. 15;100(4 SPEC. ISS.):352-359. https://doi.org/10.1002/qua.10817

Author

Usvyat, D. E. ; Evarestov, R. A. ; Smirnov, V. P. / Wannier functions and chemical bonding in crystals with the perovskite-like structure : SrTiO3, BaTiO3, PbTiO 3, and LaMnO3. в: International Journal of Quantum Chemistry. 2004 ; Том 100, № 4 SPEC. ISS. стр. 352-359.

BibTeX

@article{2de49a6cec6b4b04b3e26965efcfff41,
title = "Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTiO 3, and LaMnO3",
abstract = "The electronic structure of the cubic perovskites SrTiO3, BaTiO3, PbTiO3, and LaMnO3 is calculated by Hartree-Fock and density functional theory methods in the approximation of linear combinations of atomic orbitals. The local properties of the electronic structure of these crystals (atomic charges, bond orders, atomic covalences, and total valences) are obtained using the minimal valence basis of Wannier-type atomic orbitals (WTAOs). WTAOs are defined as the mostly localized atomic-like Wannier functions generated from the Bloch states, corresponding to some occupied and vacant bands. WTAOs are constructed by means of a variational procedure suggested earlier. The atomic charges obtained via WTAO technique are compared to the traditional Mulliken atomic charges. The results of the population analysis demonstrate the closeness of the local properties of cubic SrTiO3, BaTiO3, and PbTiO3. The covalence appears to be essential for the nearest-neighbor oxygen-transition metal bond.",
keywords = "Chemical bonding, Electronic structure, Perovskites, Population analysis, Wannier functions",
author = "Usvyat, {D. E.} and Evarestov, {R. A.} and Smirnov, {V. P.}",
year = "2004",
month = nov,
day = "15",
doi = "10.1002/qua.10817",
language = "English",
volume = "100",
pages = "352--359",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "4 SPEC. ISS.",

}

RIS

TY - JOUR

T1 - Wannier functions and chemical bonding in crystals with the perovskite-like structure

T2 - SrTiO3, BaTiO3, PbTiO 3, and LaMnO3

AU - Usvyat, D. E.

AU - Evarestov, R. A.

AU - Smirnov, V. P.

PY - 2004/11/15

Y1 - 2004/11/15

N2 - The electronic structure of the cubic perovskites SrTiO3, BaTiO3, PbTiO3, and LaMnO3 is calculated by Hartree-Fock and density functional theory methods in the approximation of linear combinations of atomic orbitals. The local properties of the electronic structure of these crystals (atomic charges, bond orders, atomic covalences, and total valences) are obtained using the minimal valence basis of Wannier-type atomic orbitals (WTAOs). WTAOs are defined as the mostly localized atomic-like Wannier functions generated from the Bloch states, corresponding to some occupied and vacant bands. WTAOs are constructed by means of a variational procedure suggested earlier. The atomic charges obtained via WTAO technique are compared to the traditional Mulliken atomic charges. The results of the population analysis demonstrate the closeness of the local properties of cubic SrTiO3, BaTiO3, and PbTiO3. The covalence appears to be essential for the nearest-neighbor oxygen-transition metal bond.

AB - The electronic structure of the cubic perovskites SrTiO3, BaTiO3, PbTiO3, and LaMnO3 is calculated by Hartree-Fock and density functional theory methods in the approximation of linear combinations of atomic orbitals. The local properties of the electronic structure of these crystals (atomic charges, bond orders, atomic covalences, and total valences) are obtained using the minimal valence basis of Wannier-type atomic orbitals (WTAOs). WTAOs are defined as the mostly localized atomic-like Wannier functions generated from the Bloch states, corresponding to some occupied and vacant bands. WTAOs are constructed by means of a variational procedure suggested earlier. The atomic charges obtained via WTAO technique are compared to the traditional Mulliken atomic charges. The results of the population analysis demonstrate the closeness of the local properties of cubic SrTiO3, BaTiO3, and PbTiO3. The covalence appears to be essential for the nearest-neighbor oxygen-transition metal bond.

KW - Chemical bonding

KW - Electronic structure

KW - Perovskites

KW - Population analysis

KW - Wannier functions

UR - http://www.scopus.com/inward/record.url?scp=7544237274&partnerID=8YFLogxK

U2 - 10.1002/qua.10817

DO - 10.1002/qua.10817

M3 - Article

AN - SCOPUS:7544237274

VL - 100

SP - 352

EP - 359

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4 SPEC. ISS.

ER -

ID: 84353979