Symmetry Analysis of the Kohn-Sham Band Structure of Bulk Lithium Fluoride

Details Symmetry Analysis of the Kohn-Sham Band Structure of Bulk Lithium Fluoride Symmetry Analysis of the Kohn-Sham Band Structure of Bulk Lithium Fluoride

2003-09-25

arxiv.org/abs/cond-mat/0309571v1

Physics

Condensed Matter

Materials Science

RevTeX4, 7 pages, including 3 PostScript figures and 2 tables

Scientific paper

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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