Self-consistent band structure calculations for the compounds TiN, Ti0.75Zr0.25N, Ti0.25Zr0.75N, and ZrN by the linear method of augmented slater orbitals

Authors
Yakutovich, NG Dorozhkin, NN Anishchik, VM Novysh, BV
Citation
Ng. Yakutovich et al., Self-consistent band structure calculations for the compounds TiN, Ti0.75Zr0.25N, Ti0.25Zr0.75N, and ZrN by the linear method of augmented slater orbitals, PHYS SOL ST, 42(11), 2000, pp. 1995-1999
Citations number
11
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICS OF THE SOLID STATE
ISSN journal
10637834 → ACNP
Volume
42
Issue
11
Year of publication
2000
Pages
1995 - 1999
Database
ISI
SICI code
1063-7834(2000)42:11<1995:SBSCFT>2.0.ZU;2-A
Abstract
The physical properties of the stoichiometric compounds in the series Ti-Zr -N are studied theoretically, including electronic structure calculations b y the linear augmented Slater orbitals method, as well as calculation of th e bulk elastic moduli and the equilibrium lattice constant. The results obt ained can be used for determining the phases of the materials used for prot ective coatings. (C) 2000 MAIK "Nauka/Interperiodica".