Role of electronic correlations in Ga

Zhiyong Zhu, Udo Schwingenschlögl, Xuhui Wang

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

An extended around mean field (AMF) functional for less localized pelectrons is developed to quantify the influence of electronic correlations in α-Ga. Both the local density approximation (LDA) and generalized gradient approximation are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of Ueff=1.1 eV, as obtained from constraint LDA calculations, reduces the deviations by about 20%. The symmetry lowering coming along with the electronic correlations turns out to be in line with the Ga phase diagram.
Original languageEnglish (US)
Pages (from-to)241902
JournalApplied Physics Letters
Volume98
Issue number24
DOIs
StatePublished - Jun 13 2011

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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