Electron localization function implementation in the exact muffin-tin orbitals method
نویسندگان
چکیده
We report implementation of the electron localization function (ELF) within exact muffin-tin orbitals (EMTO) formalism. The ELF is often used to study nature electronic bonding in different types materials, and it also an important ingredient meta-generalized gradient approximations, which are one classes exchange-correlation functionals. correctness verified with test calculations comparison previous literature results. supports not only regular ordered systems but disordered that have been calculated using coherent potential approximation method.
منابع مشابه
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A. Östlin,1,* L. Chioncel,2,3 and L. Vitos1,4,5 1Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden 2Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany 3Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of A...
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ژورنال
عنوان ژورنال: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.103.035118