Role of electronic correlations in Ga

Zhiyong Zhu; Udo Schwingenschlögl; Xuhui Wang

doi:10.1063/1.3599532

Role of electronic correlations in Ga

Zhiyong Zhu, Udo Schwingenschlögl, Xuhui Wang

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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 language	English (US)
Pages (from-to)	241902
Journal	Applied Physics Letters
Volume	98
Issue number	24
DOIs	https://doi.org/10.1063/1.3599532
State	Published - Jun 13 2011

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.3599532

https://repository.kaust.edu.sa/bitstream/10754/314508/1/Role%20of%20electronic%20correlations%20in%20Ga.pdf

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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.",

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AU - Schwingenschlögl, Udo

AU - Wang, Xuhui

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PY - 2011/6/13

Y1 - 2011/6/13

N2 - 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.

AB - 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.

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UR - http://scitation.aip.org/content/aip/journal/apl/98/24/10.1063/1.3599532

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VL - 98

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JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 24

ER -

Role of electronic correlations in Ga

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