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

TL;DR

This paper performs a symmetry analysis of Kohn-Sham orbitals in bulk lithium fluoride, correcting historical symmetry label errors in the literature through detailed computational and group-theoretical methods.

Contribution

It provides a comprehensive symmetry analysis and corrects previous labeling errors in the Kohn-Sham band structure of lithium fluoride.

Findings

Corrected symmetry labels for LiF band structure

Detailed symmetry analysis along high-symmetry paths

Updated reference data for future theoretical studies

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.