Regensburg 2019 – wissenschaftliches Programm
MA 4.6: Vortrag
Montag, 1. April 2019, 10:45–11:00, H52
First-principles study of electrical transport with phonons and magnons — •David Wagenknecht1,2, Dominik Legut2, Karel Carva1, and Ilja Turek1 — 1Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Czechia — 2IT4Innovations & Nanotechnology Centre, VŠB-Technical University of Ostrava, Czechia
We will present first-principles calculations of magnetic materials with a combined influence of chemical disorder (impurities) and finite-temperature effects (phonons and spin fluctuations). The alloy analogy model (AAM) within the fully relativistic tight-binding linear muffin-tin orbital (TB-LMTO) method and the coherent potential approximation (CPA) was successfully used to describe transition metals and simple alloys [1, 2], an effect of spin disorder in the Earth's core , and spin-resolved conductivities in half-metallic half-Heusler NiMnSb . Special attention will be paid to a comparison of phenomenological methods (Debye theory or fitting experimental data) and proper ab initio calculations. For systems, where the former ones may be used, computational effort may be greatly reduced. Our efficient AAM within TB-LMTO method with the CPA can describe even complex structures such as multi-sublattice magnetic materials where the properly described disorder is essential for, e.g., a spin polarization of the electrical current.
 D. Wagenknecht et al. T-MAG 53 11 (2017);  D. Wagenknecht et al. Proc. SPIE 10357, 103572W (2017);  V. Drchal et al. PRB 96, 024432 (2017);  D. Wagenknecht et al. JMMM 747, 517-521 (2019)