MAPW band-structure calculations for TiC with muffin-tin and angular-dependent potentials
- 21 April 1975
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 8 (8) , 1181-1188
- https://doi.org/10.1088/0022-3719/8/8/021
Abstract
MAPW band-structure calculations for TiC have been performed with three crystalline potentials determined by different methods: the first (V1) was constructed by modified atomic wavefunctions, the second (V2) resulted from self-consistent APW band-structure calculations, and the third (V3) was formed from MAPW wavefunctions. While potentials V1 and V2 are in muffin-tin form, V3 has angular dependence. The computational methods are summarized and the resulting band structures discussed especially with regard to their dependence on the different potentials.Keywords
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