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MM: Fachverband Metall- und Materialphysik

MM 34: Development of Calculation Methods

MM 34.3: Vortrag

Freitag, 21. März 2025, 10:45–11:00, H10

Ab initio calculations of longitudinal electrical conductivity using a Wannier-based coherent potential approximation — •Shota Namerikawa and Takashi Koretsune — Department of Physics, Tohoku University, Sendai, Japan

We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation (Wannier-CPA). For evaluation of electrical conductivity, we employ two complementary methods; the Kubo-Greenwood formula and numerical analytic continuation of the current-current correlation function. We apply the developed method to Ag-Pd alloys and find that the results obtained by the Wannier-CPA reasonably reproduce previous studies by the well-established CPA implementation based on the Korringa-Kohn-Rostoker Green*s function method (KKR-CPA).

Keywords: Disordered alloy; Density functional theory; Maximally localized Wannier functions; Coherent potential approximation; Transport properties