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Theoretical and computational study of high-pressure structures in barium

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)5580-5583
Number of pages4
JournalPhysical Review Letters
Volume84
Issue number24
StatePublished - 2000

Abstract

At 12-g GPa, barium transforms into the complex Phase IV and then back to hcp (Phase V) at 45 GPa. This unusual feature of Ba has attracted attention. In this study, total energy calculations on the observed and other structures were carried out to probe experimentally unobservable quantities. All the calculations were done using the ab initio total-energy density-functional-theory plane-wave ultrasoft pseudopotential method. The theory revealed that Ba IV will be a competitor with hcp as a high-pressure phase not just in Ba, but in other materials with similar valence electron density and s → d electron transfer.

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