Published 1986 | Version v1
Book

Electron densities in solid compounds

  • 1. Institut fur Technische Elektrochemie, Vienna

Description

Different exchange-correlation potentials and their effects on properties of atoms, molecules, and solids have been discussed by several authors in literature, thus only some important results are summarized in this paper. Then the authors emphasize applications to solids and focus on electron densities in various compounds (TiC, TiN, TiO, MgO, and NaF), where the authors discuss differences in the chemical bonding. An attempt is made to interpret band-structure results in a molecular-orbital language in order to bridge the gap between the physicist's band picture and the chemist's bond picture

Additional details

Publishing Information

Publisher
Plenum Press.
Imprint Place
New York, NY (USA)
Imprint Title
Local density approximations in quantum chemistry and solid state physics
Journal Page Range
p. 605-616.

Conference

Title
Local density approximations in quantum chemistry and solid state theory conference.
Dates
10-12 Jun 1982.
Place
Copenhagen (Denmark).