Structural and electronic properties of WC

Amy Y. Liu, Renata M. Wentzcovitch, Marvin L. Cohen

Research output: Contribution to journalArticlepeer-review

100 Scopus citations

Abstract

We present the results of a pseudopotential local-orbital calculation on hexagonal WC. The calculated lattice constants and cohesive energy are in good agreement with experiment, and the calculated bulk modulus lies within the wide range of measured values. The band structure and Fermi surface obtained are also generally consistent with experimental data, and the Fermi level is found to lie in a deep minimum of the density of states. The calculated valence electron charge density indicates that the bonding in WC consists of a metallic component similar to that found in solid W, and strong W-C bonds.

Original languageEnglish (US)
Pages (from-to)9483-9489
Number of pages7
JournalPhysical Review B
Volume38
Issue number14
DOIs
StatePublished - 1988

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