The choice of 'muffin-tine' sphere radii in APW band-structure calculations of VC
- 7 June 1975
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 8 (11) , 1663-1670
- https://doi.org/10.1088/0022-3719/8/11/018
Abstract
A new self-consistent band-structure calculation for stoichiometric vanadium carbide is performed by means of the augmented plane wave method using a ratio of atomic sphere radii RC/RV=0.645. The results are compared with a similar calculation based on the ratio 0.899. It is demonstrated how the choice of sphere radii affects the potentials, the band structure and the charge distribution. A recommendation for determining the atomic sphere radii is given.Keywords
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