Symmetry Analysis of the Kohn-Sham Band Structure of Bulk Lithium Fluoride
Richard J. Mathar
Abstract
Kohn-Sham orbitals of face-centered cubic lithium fluoride are calculated in prototypical local-density approximations to the exchange-correlation functional. The symmetry analysis of these Bloch functions in a LCAO basis on a path Gamma-X-W-K-Gamma-L-W through the Brillouin Zone is compiled into a list of errata to symmetry labels in the LiF literature, the bulk of which dates back to the 1970's.
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