Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 9: Poster

MM 9.45: Poster

Montag, 17. März 2025, 18:30–20:30, P1

First-Principles Analysis of Spin-Disorder Resistivity and Its Temperature Dependence — •Fabian Engelke, Felix Schug, Michael Czerner, and Christian Heiliger — Justus-Liebig-Universität, Giessen, Germany

By means of Matthiessen's rule, one can decompose the electrical resistivity of materials into contributions of separate scattering mechanisms. Here, we present ab initio calculations of the electron-magnon scattering contribution to the specific resistivity of ferromagnetic materials within the supercell method. For that purpose, we model the spin disorder with an atomistic spin model described by a Heisenberg Hamiltonian. We then use the Landau-Lifschitz-Gilbert equation to describe the system's dynamics and introduce temperature effects utilizing Langevin dynamics. In the second step, we employ noncollinear density functional theory and the Non-equilibrium-Green's function formalism in a Koringa Kohn Rostocker (KKR) representation to calculate the conductance through slabs of varying thickness derived from the spin-configurations obtained in the first step. Subsequently, we calculate the specific resistivity by averaging over supercells and applying Ohm's Law. First results for Fe show good agreement with experimental data at high temperatures, highlighting the contribution of magnetic short-range order effects to the total temperature dependence of the specific electric resistance in the temperature regime above the Curie-Temperature.

Keywords: Korringa-Kohn-Rostoker (KKR); Non-equilibrium Green's function (NEGF); Spin-Disorder Resistivity (SDR); Heisenberg Model; Noncollinear Magnetism