Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure

X. P. Li, P. B. Allen, R. Car, M. Parrinello, J. Q. Broughton

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

Properties of liquid arsenic are calculated by molecular-dynamics simulations using both ab initio local-density functional theory and pair potentials based on second-order perturbation theory. Radial distribution functions from both procedures compare well with experiment, in spite of small but significant differences in short-range order between the two calculations. Coordination is predicted to evolve from three-fold to six-fold when density is increased, and optical properties are predicted.

Original languageEnglish (US)
Pages (from-to)3260-3263
Number of pages4
JournalPhysical Review B
Volume41
Issue number5
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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