Electronic structure of substoichiometric carbides and nitrides of titanium and vanadium

Journal Article · Tue Jan 14 23:00:00 EST 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.812· OSTI ID:6309143

Marksteiner, P; Weinberger, P; Neckel, A; Zeller, R; Dederichs, P H

The Korringa-Kohn-Rostoker--coherent-potential-approximation (KKR-CPA) and the Korringa-Kohn-Rostoker--Green's-function (KKR-GF) methods are applied to study the electronic structure of substoichiometric TiC/sub x/, TiN/sub x/, VC/sub x/, and VN/sub x/. The introduction of vacancies in the nonmetal sublattice influences the electronic structure of all these compounds in a similar way: an additional sharp ''vacancy peak'' appears in the density of states, which, with increasing vacancy concentration, is broadened and shifted to higher energies. The Fermi energy is generally lowered by the introduction of vacancies.

• Research Organization: Institut fuer Technische Elektrochemie, Technische Universitat Wien, Getreidemarkt 9, A-1060 Wien, Austria
• OSTI ID: 6309143
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:2; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CARBIDES
CARBON COMPOUNDS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL DENSITY
FERMI LEVEL
FUNCTIONS
GREEN FUNCTION
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
POINT DEFECTS
STOICHIOMETRY
TITANIUM CARBIDES
TITANIUM COMPOUNDS
TITANIUM NITRIDES
TRANSITION ELEMENT COMPOUNDS
VACANCIES
VANADIUM CARBIDES
VANADIUM COMPOUNDS
VANADIUM NITRIDES