Electronic structure of substoichiometric carbides and nitrides of zirconium and niobium

Journal Article · Thu May 15 04:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.6709· OSTI ID:5759137

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

The electronic structures of ZrC/sub x/, ZrN/sub x/, NbC/sub x/, and NbN/sub x/ for several concentrations x were investigated by means of the Korringa-Kohn-Rostoker coherent-potential approximation and the Korringa-Kohn-Rostoker Green's-function methods. The influence of vacancies on the electronic structure of these compounds is quite similar to the case of substoichiometric carbides and nitrides of 3d metals: near the minimum in the density of states between the nonmetal p and the metal d subbands additional ''vacancy peaks'' appear, and (except for ZrC/sub x/) the Fermi energy is lowered. It is argued that similar properties may be expected for other d- and f-metal carbides, pnictides, and chalcogenides.

• Research Organization: Institut fuer Technische Elektrochemie, Technische Universitat Wien, Getreidemarkt 9, A-1060 Wien, Austria
• OSTI ID: 5759137
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:10; 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
INTERATOMIC FORCES
LATTICE PARAMETERS
NIOBIUM CARBIDES
NIOBIUM COMPOUNDS
NIOBIUM NITRIDES
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
POINT DEFECTS
POTENTIALS
QUANTITY RATIO
REFRACTORY METAL COMPOUNDS
STOICHIOMETRY
TRANSITION ELEMENT COMPOUNDS
VACANCIES
ZIRCONIUM CARBIDES
ZIRCONIUM COMPOUNDS
ZIRCONIUM NITRIDES