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Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation. / Évarestov, R. A.; Bandura, A. V.; Aleksandrov, V. E.

In: Physics of the Solid State, Vol. 47, No. 12, 28.12.2005, p. 2248-2256.

Research output: Contribution to journal › Article › peer-review

Harvard

Évarestov, RA, Bandura, AV & Aleksandrov, VE 2005, 'Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation', Physics of the Solid State, vol. 47, no. 12, pp. 2248-2256. https://doi.org/10.1134/1.2142886

APA

Évarestov, R. A., Bandura, A. V., & Aleksandrov, V. E. (2005). Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation. Physics of the Solid State, 47(12), 2248-2256. https://doi.org/10.1134/1.2142886

Vancouver

Évarestov RA, Bandura AV, Aleksandrov VE. Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation. Physics of the Solid State. 2005 Dec 28;47(12):2248-2256. https://doi.org/10.1134/1.2142886

Author

Évarestov, R. A. ; Bandura, A. V. ; Aleksandrov, V. E. / Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation. In: Physics of the Solid State. 2005 ; Vol. 47, No. 12. pp. 2248-2256.

BibTeX

@article{c9785753a6e748bcaa6b353950825df9,
title = "Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation",
abstract = "The electronic structures of four well-known modifications of crystalline SrZrO3 with different symmetries, namely, the cubic (Pm3m), tetragonal (I4/mcm), and two orthorhombic (Cmcm, Pbnm) modifications, are calculated in the framework of the density-functional theory in the basis set of the linear combination of atomic orbitals (LCAO). A comparative analysis of the electronic properties of the crystals under consideration is performed on the basis of the calculated band structures and densities of states (the total densities of states and the densities of states projected onto the atomic states). The calculated relative stabilities of the different modifications are in good agreement with the experimental data on the phase transitions in the SrZrO3 crystal: the low-temperature modifications with lower symmetry are more stable. The ionicities of chemical bonding in different modifications of crystalline SrZrO3 are compared by analyzing the Mulliken populations and constructing the localized Wannier functions for the occupied energy bands.",
author = "{\'E}varestov, {R. A.} and Bandura, {A. V.} and Aleksandrov, {V. E.}",
year = "2005",
month = dec,
day = "28",
doi = "10.1134/1.2142886",
language = "English",
volume = "47",
pages = "2248--2256",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "12",

}

RIS

TY - JOUR

T1 - Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation

AU - Évarestov, R. A.

AU - Bandura, A. V.

AU - Aleksandrov, V. E.

PY - 2005/12/28

Y1 - 2005/12/28

N2 - The electronic structures of four well-known modifications of crystalline SrZrO3 with different symmetries, namely, the cubic (Pm3m), tetragonal (I4/mcm), and two orthorhombic (Cmcm, Pbnm) modifications, are calculated in the framework of the density-functional theory in the basis set of the linear combination of atomic orbitals (LCAO). A comparative analysis of the electronic properties of the crystals under consideration is performed on the basis of the calculated band structures and densities of states (the total densities of states and the densities of states projected onto the atomic states). The calculated relative stabilities of the different modifications are in good agreement with the experimental data on the phase transitions in the SrZrO3 crystal: the low-temperature modifications with lower symmetry are more stable. The ionicities of chemical bonding in different modifications of crystalline SrZrO3 are compared by analyzing the Mulliken populations and constructing the localized Wannier functions for the occupied energy bands.

AB - The electronic structures of four well-known modifications of crystalline SrZrO3 with different symmetries, namely, the cubic (Pm3m), tetragonal (I4/mcm), and two orthorhombic (Cmcm, Pbnm) modifications, are calculated in the framework of the density-functional theory in the basis set of the linear combination of atomic orbitals (LCAO). A comparative analysis of the electronic properties of the crystals under consideration is performed on the basis of the calculated band structures and densities of states (the total densities of states and the densities of states projected onto the atomic states). The calculated relative stabilities of the different modifications are in good agreement with the experimental data on the phase transitions in the SrZrO3 crystal: the low-temperature modifications with lower symmetry are more stable. The ionicities of chemical bonding in different modifications of crystalline SrZrO3 are compared by analyzing the Mulliken populations and constructing the localized Wannier functions for the occupied energy bands.

UR - http://www.scopus.com/inward/record.url?scp=29244468580&partnerID=8YFLogxK

U2 - 10.1134/1.2142886

DO - 10.1134/1.2142886

M3 - Article

AN - SCOPUS:29244468580

VL - 47

SP - 2248

EP - 2256

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 12

ER -

ID: 43150828