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© 2019 American Physical Society. We present implementation of the alloy analogy model within fully relativistic density-functional theory with the coherent potential approximation for a treatment of nonzero temperatures. We calculate contributions of phonons and magnetic and chemical disorder to the temperature-dependent resistivity, anomalous Hall conductivity (AHC), and spin-resolved conductivity in ferromagnetic half-Heusler NiMnSb. Our electrical transport calculations with combined scattering effects agree well with experimental literature for Ni-rich NiMnSb with 1-2% Ni impurities on Mn sublattice. The calculated AHC is dominated by the Fermi surface term in the Kubo-Bastin formula. Moreover, the AHC as a function of longitudinal conductivity consists of two linear parts in the Ni-rich alloy, while it is nonmonotonic for Mn impurities. We obtain the spin polarization of the electrical current P>90% at room temperature and we show that P may be tuned by chemical composition. The presented results demonstrate the applicability of an efficient first-principles scheme to calculate temperature dependence of linear transport coefficients in multisublattice bulk magnetic alloys.

of doctoral thesis Theory of spin-dependent transport in magnetic solids David Wagenknecht Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University 2019 Theoretical and ab initio description of realistic material behavior is complicated and combinations of various scattering mechanisms or temperature effects are often neglected, although experimental samples contain impurities and modern electronics work at finite temperatures. In order to remove these knowledge gaps, the alloy analogy model is worked out in this thesis and implemented within the fully relativistic tight- binding linear-muffin-tin orbital method with the coherent potential approximation. This first-principles framework is shown to be robust and computationally efficient and, consequently, employed to investigate bulk solids and their spintronic applications. Unified effect of phonons, magnons, and alloying gives agreement with literature for temperature-dependent electrical transport (longitudinal and anomalous Hall resistivities) and scattering mechanisms are explained from electronic structures. Moreover, novel data help to identify defects in real samples and experimentally hardly accessible quantities are presented, such as spin polarization of electrical current. Calculated results for both zero...

David Wagenknecht: Abstract of a diploma thesis Optical response of magnetic materials, 2014 Magnetooptical properties of anisotropic semiconductors are studied to describe asymmetry of Ga1−xMnxAs, because theoretical calculations predict extraordinary behaviour of reflectivity. Analytical formulae to describe materials with non-diagonal permittivity are derived and they are used for the numerical calculations to describe the optical response of the samples available for the measurement. The transversal Kerr effect is calculated and it exhibits asymmetry in both rotation of the plane of polarization and ellipticity of circularly polarized light due to asymmetry in reflectivity. Moreover, longitudinal and polar magnetization are studied because of the influence on the observability of the phenomena. Results are not only used to discuss conditions, which must be satisfied to prove the asymmetry, but also the actual experimental setup is designed to prepare the measurement. 1

Transparent magnetic materials, among the others semiconductors, have recently come to the focus of interest in both basic and applied research because they have great potential in optical applications and they can be used in optical spectroscopy to investigate fundamental physical phenomena. The theoretical calculations introduce that these materials have some extraordinary properties like asymmetric reflectance when light impact the sample from the opposite angles. In this bachelor thesis, transfer matrix formalism is derived based on Maxwell equations, taking into account special form of effective permittivity. The reflection coefficient for one layer demonstrates, that the asymmetric reflectance appears for transversal- magnetic polarization of light and transversal magnetization in the studied material. The derived formulae are used to calculate the difference in reflectivities for the waves impacting the structure from opposite angles. Ga1−xMnxAs with different concentrations of manganese is assumed to be the essential transparent magnetic layer in the sample. 1