Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-06-13Permanent link to this record
http://hdl.handle.net/10754/314508
Metadata
Show full item recordAbstract
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.Citation
Zhu Z, Wang X, Schwingenschlögl U (2011) Role of electronic correlations in Ga. Appl Phys Lett 98: 241902. doi:10.1063/1.3599532.Publisher
AIP PublishingJournal
Applied Physics LettersarXiv
1111.1895ae974a485f413a2113503eed53cd6c53
10.1063/1.3599532