This title appears in the Scientific Report : 2019 

Spin caloric transport from density-functional theory
Popescu, Voicu
Kratzer, Peter / Entel, Peter / Heiliger, Christian / Czerner, Michael / Tauber, Katarina / Töpler, Franziska / Herschbach, Christian / Fedorov, Dmitry V / Gradhand, Martin / Mertig, Ingrid / Kováčik, Roman / Mavropoulos, Phivos (Corresponding author) / Wortmann, Daniel / Blügel, Stefan / Freimuth, Frank / Mokrousov, Yuriy / Wimmer, Sebastian / Ködderitzsch, Diemo / Seemann, Marten / Chadova, Kristina / Ebert, Hubert
Quanten-Theorie der Materialien; IAS-1
Quanten-Theorie der Materialien; PGI-1
Journal of physics / D Applied physics D, 52 (2019) 7, S. 073001
Bristol IOP Publ. 2019
Journal Article
Electronic and transport properties of magnetic systems at high temperature: ab-initio calculations
Topological transport in real materials from ab initio
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
Please use the identifier: in citations.
Spin 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–Büttiker methods. These are showcased 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.