Calculations of the electronic properties of substoichiometric Ti-Fe hydride

Journal Article · Mon Jul 15 04:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.1289· OSTI ID:5564716

Papaconstantopoulos, D A; Switendick, A C

We have calculated the electronic structure of TiFeH/sub x/ using the tight-binding coherent-potential-approximation method. The tight-binding parameters were determined by Slater-Koster fits to augmented-plane-wave calculations of TiFe and TiFeH/sub 1.0/. We have computed the densities of states (DOS) for the hydrogen concentrations x = 0.1, x = 0.8, and x = 0.9, and obtained the angular-momentum and site-decomposed DOS. We have found that the Fermi level E/sub F/ is very nearly independent of x, but the DOS values at E/sub F/ increase rapidly with x in agreement with experiment. We discuss various features of the DOS relating to the effects of hydrogenation and disorder.

• Research Organization: Naval Research Laboratory, Washington, D.C. 20375-5000
• OSTI ID: 5564716
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 32:2; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ANGULAR MOMENTUM
BRILLOUIN ZONES
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL DENSITY
FERMI LEVEL
GROUP THEORY
HAMILTONIANS
HYDRIDES
HYDROGEN COMPOUNDS
IRON COMPOUNDS
IRON HYDRIDES
MATHEMATICAL OPERATORS
MATHEMATICS
MATRICES
QUANTUM OPERATORS
TITANIUM COMPOUNDS
TITANIUM HYDRIDES
TRANSITION ELEMENT COMPOUNDS
ZONES