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Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals. / Evarestov, R. A.; Tupitsyn, I. I.; Bandura, A. V.; Alexandrov, V. E.

в: International Journal of Quantum Chemistry, Том 106, № 10, 15.08.2006, стр. 2191-2200.

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

Harvard

Evarestov, RA, Tupitsyn, II, Bandura, AV & Alexandrov, VE 2006, 'Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals', International Journal of Quantum Chemistry, Том. 106, № 10, стр. 2191-2200. https://doi.org/10.1002/qua.20869

APA

Evarestov, R. A., Tupitsyn, I. I., Bandura, A. V., & Alexandrov, V. E. (2006). Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals. International Journal of Quantum Chemistry, 106(10), 2191-2200. https://doi.org/10.1002/qua.20869

Vancouver

Evarestov RA, Tupitsyn II, Bandura AV, Alexandrov VE. Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals. International Journal of Quantum Chemistry. 2006 Авг. 15;106(10):2191-2200. https://doi.org/10.1002/qua.20869

Author

Evarestov, R. A. ; Tupitsyn, I. I. ; Bandura, A. V. ; Alexandrov, V. E. / Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals. в: International Journal of Quantum Chemistry. 2006 ; Том 106, № 10. стр. 2191-2200.

BibTeX

@article{4ce8e3761db040a0b8a7b20451a27ca4,
title = "Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals",
abstract = "The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed.",
keywords = "Chemical bonding, Localized orbitals in crystals, Periodic systems, Population analysis, Projection technique, Wannier functions",
author = "Evarestov, {R. A.} and Tupitsyn, {I. I.} and Bandura, {A. V.} and Alexandrov, {V. E.}",
year = "2006",
month = aug,
day = "15",
doi = "10.1002/qua.20869",
language = "English",
volume = "106",
pages = "2191--2200",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "10",

}

RIS

TY - JOUR

T1 - Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals

AU - Evarestov, R. A.

AU - Tupitsyn, I. I.

AU - Bandura, A. V.

AU - Alexandrov, V. E.

PY - 2006/8/15

Y1 - 2006/8/15

N2 - The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed.

AB - The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed.

KW - Chemical bonding

KW - Localized orbitals in crystals

KW - Periodic systems

KW - Population analysis

KW - Projection technique

KW - Wannier functions

UR - http://www.scopus.com/inward/record.url?scp=33745792788&partnerID=8YFLogxK

U2 - 10.1002/qua.20869

DO - 10.1002/qua.20869

M3 - Article

AN - SCOPUS:33745792788

VL - 106

SP - 2191

EP - 2200

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 10

ER -

ID: 35822157