Grytsiuk S, Hoffmann M, Hanke J-P, Mavropoulos P, Mokrousov Y, Bihlmayer G, Blügel S.

Ab initio analysis of magnetic properties of the prototype B20 chiral magnet FeGe. PHYSICAL REVIEW B. 2019;100:214406.

AbstractFeGe in the B20 phase is an experimentally well-studied prototypical chiral magnet exhibiting helical spirals, skyrmion lattices, and individual skyrmions with a robust length of 70 nm. While the helical spiral ground state can be verified by first-principles calculations based on density functional theory, this feature size could not be reproduced even approximately. To develop a coherent picture of the discrepancy between experiment and theory, we investigate in this work the magnetic properties of FeGe from first principles using different electronic-structure methods. We study atomistic as well as micromagnetic parameters describing exchange and Dzyaloshinskii-Moriya interactions, and discuss their subtle dependence on computational, structural, and correlation parameters. In particular, we quantify how these magnetic properties are affected by changes of the lattice parameter, different atomic arrangements, exchange and correlation effects, finite Fermi-function broadening, and momentum-space sampling. In addition, we use the obtained atomistic parameters to determine the corresponding Curie temperature, which agrees well with experiments. Our results indicate that the well-known and well-accepted relation between the micromagnetic parameters and the period of the helical structure is not valid for FeGe. This calls for new experiments exploring the relation by measuring independently the spin stiffness, the spiralization, and the period of the helical spin spiral.

Ruessmann P, Mavropoulos P, Blügel S.

Lifetime and surface-to-bulk scattering off vacancies of the topological surface state in the three-dimensional strong topological insulators Bi2Te3 and Bi2Se3. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS. 2019;128:258-264.

AbstractWe analyze the finite lifetimes of the topologically protected electrons in the surface state of Bi2Te3 and Bi2Se3 due to elastic scattering off surface vacancies and as a function of energy. The scattering rates are decomposed into surface-to-surface and surface-to-bulk contributions, giving us new fundamental insights into the scattering properties of the topological surface states (TSS). If the number of possible final bulk states is much larger than the number of final surface states, then the surface-to-bulk contribution is of importance, otherwise the surface-to-surface contribution dominates. Additionally, we find defect resonances that have a significant impact on the scattering properties of the TSS. They can strongly change the lifetime of the surface state to vary between tens of fs to ps at surface defect concentrations of 1 at%. We also see that the effective scattering angle shows a strong dependence on the Fermi surface warping. Our results compare fairly well with available experiments.

Popescu V, Kratzer P, Entel P, Heiliger C, Czerner M, Tauber K, Toepler F, Herschbach C, Fedorov DV, Gradhand M, et al. Spin caloric transport from density-functional theory. JOURNAL OF PHYSICS D-APPLIED PHYSICS. 2019;52:073001.

AbstractSpin caloric transport refers to the coupling of heat with spin transport. Its applications primarily concern the generation of spin currents and control of magnetisation by temperature gradients for information technology, known by the synonym spin caloritronics. Within the framework of ab initio theory, new tools are being developed to provide an additional understanding of these phenomena in realistic materials, accounting for the complexity of the electronic structure without adjustable parameters. Here, we review this progress, summarising the principles of the density-functional-based approaches in the field and presenting a number of application highlights. Our discussion includes the three most frequently employed approaches to the problem, namely the Kubo, Boltzmann, and Landauer-Buttiker methods. These are show cased in specific examples that span, on the one hand, a wide range of materials, such as bulk metallic alloys, nano-structured metallic and tunnel junctions, or magnetic overlayers on heavy metals, and, on the other hand, a wide range of effects, such as the spin-Seebeck, magneto-Seebeck, and spin-Nernst effects, spin disorder, and the thermal spin-transfer and thermal spin-orbit torques.