Journal Article

FZJ-2015-02712

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Comparison between exact and semilocal exchange potentials: An all-electron study for solids

Tran, F. (Corresponding Author) ; Blaha, P. ; Betzinger, M.FZJ* ; Blügel, S.FZJ*

2015
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/8517  doi:10.1103/PhysRevB.91.165121

Abstract: The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu2O, and NiO). This is done in the framework of the linearized augmented plane-wave method, which allows for a very accurate all-electron solution of electronic structure problems in solids. In order to assess the ability of the semilocal potentials to approximate the EXX-OEP, we considered the EXX total energy, electronic structure, electric-field gradient, and magnetic moment. An attempt to parametrize a semilocal exchange potential is also reported.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2015

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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