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.

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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