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

Veryazov, V. A. LU orcid ; Leko, A. V. and Évarestov, R. A. (1999) In Physics of the Solid State 41(8). p.1286-1290
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.

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author
; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Physics of the Solid State
volume
41
issue
8
pages
5 pages
publisher
MAIK Nauka/Interperiodica
external identifiers
  • scopus:0033244020
ISSN
1063-7834
DOI
10.1134/1.1130983
language
English
LU publication?
no
id
788866bc-9489-4f5f-93e9-da653cc7f5b7
date added to LUP
2019-05-22 14:30:52
date last changed
2022-08-18 03:39:09
@article{788866bc-9489-4f5f-93e9-da653cc7f5b7,
  abstract     = {{<p>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 TiO<sub>2</sub>, Ti<sub>2</sub>O<sub>3</sub>, and TiO titanium oxide crystals have been performed.</p>}},
  author       = {{Veryazov, V. A. and Leko, A. V. and Évarestov, R. A.}},
  issn         = {{1063-7834}},
  language     = {{eng}},
  month        = {{08}},
  number       = {{8}},
  pages        = {{1286--1290}},
  publisher    = {{MAIK Nauka/Interperiodica}},
  series       = {{Physics of the Solid State}},
  title        = {{Local characteristics of crystal electronic structure in the Hartree-Fock method}},
  url          = {{http://dx.doi.org/10.1134/1.1130983}},
  doi          = {{10.1134/1.1130983}},
  volume       = {{41}},
  year         = {{1999}},
}