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

V. A. Veryazov; A. V. Leko; R. A. Évarestov

doi:10.1134/1.1130983

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

V. A. Veryazov, A. V. Leko, R. A. Évarestov

Saint Petersburg State University

Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

Sammanfattning

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.

Originalspråk	engelska
Sidor (från-till)	1286-1290
Antal sidor	5
Tidskrift	Physics of the Solid State
Volym	41
Nummer	8
DOI	https://doi.org/10.1134/1.1130983
Status	Published - 1999 aug. 1
Externt publicerad	Ja

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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.}",

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

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