Electronic Structure of YCx
- 1 February 1984
- journal article
- research article
- Published by Wiley in Physica Status Solidi (b)
- Vol. 121 (2) , 583-588
- https://doi.org/10.1002/pssb.2221210216
Abstract
The band structures of YCx for concentrations x ‐ 1.0, 0.8, 0.7, and 0.6 are calculated using the coherent‐potential approximation (CPA) in the linear combination of atomic orbitals (LCAO) basis. The LCAO Hamiltonian is derived from augmented plane wave (APW) calculations performed for a hypothetical stoichiometric compound with x ‐ 1.0. The results reveal that YCx is most stable for about 42 at% C. Most of the theoretical values are compared with experimental data.Keywords
This publication has 6 references indexed in Scilit:
- Linear-combination-of-atomic-orbitals-coherent-potential-approximation studies of carbon vacancies in the substoichiometric refractory monocarbides , , andPhysical Review B, 1980
- Electronic states of substoichiometric compounds and application to palladium hydridePhysical Review B, 1976
- Electronic Structure of theTransition-Metal Monoxides. I. Energy-Band ResultsPhysical Review B, 1972
- Cohesion in cubic refractory monocarbides, mononitrides and monoxidesJournal of the Less Common Metals, 1968
- Simplified LCAO Method for the Periodic Potential ProblemPhysical Review B, 1954
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950