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Local characteristics of crystal electronic structure in the Hartree-Fock method. / Veryazov, V. A.; Leko, A. V.; Évarestov, R. A.

In: Physics of the Solid State, Vol. 41, No. 8, 08.1999, p. 1286-1290.

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

Harvard

Veryazov, VA, Leko, AV & Évarestov, RA 1999, 'Local characteristics of crystal electronic structure in the Hartree-Fock method', Physics of the Solid State, vol. 41, no. 8, pp. 1286-1290. https://doi.org/10.1134/1.1130983

APA

Veryazov, V. A., Leko, A. V., & Évarestov, R. A. (1999). Local characteristics of crystal electronic structure in the Hartree-Fock method. Physics of the Solid State, 41(8), 1286-1290. https://doi.org/10.1134/1.1130983

Vancouver

Veryazov VA, Leko AV, Évarestov RA. Local characteristics of crystal electronic structure in the Hartree-Fock method. Physics of the Solid State. 1999 Aug;41(8):1286-1290. https://doi.org/10.1134/1.1130983

Author

Veryazov, V. A. ; Leko, A. V. ; Évarestov, R. A. / Local characteristics of crystal electronic structure in the Hartree-Fock method. In: Physics of the Solid State. 1999 ; Vol. 41, No. 8. pp. 1286-1290.

BibTeX

@article{7e5180b1c0744261ae7b2cd67a13d701,
title = "Local characteristics of crystal electronic structure in the Hartree-Fock method",
abstract = "The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.",
author = "Veryazov, {V. A.} and Leko, {A. V.} and {\'E}varestov, {R. A.}",
note = "Funding Information: Support of the Russian Fund for Fundamental Research (Grant 96-03-33796a) is gratefully acknowledged.",
year = "1999",
month = aug,
doi = "10.1134/1.1130983",
language = "English",
volume = "41",
pages = "1286--1290",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "8",

}

RIS

TY - JOUR

T1 - Local characteristics of crystal electronic structure in the Hartree-Fock method

AU - Veryazov, V. A.

AU - Leko, A. V.

AU - Évarestov, R. A.

N1 - Funding Information: Support of the Russian Fund for Fundamental Research (Grant 96-03-33796a) is gratefully acknowledged.

PY - 1999/8

Y1 - 1999/8

N2 - The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.

AB - The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.

UR - http://www.scopus.com/inward/record.url?scp=0033244020&partnerID=8YFLogxK

U2 - 10.1134/1.1130983

DO - 10.1134/1.1130983

M3 - Article

AN - SCOPUS:0033244020

VL - 41

SP - 1286

EP - 1290

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 8

ER -

ID: 84356703