Ab initio modeling of spincaloric transport in nanostructered Heusler alloys

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The main goal of the present proposal is to provide a microscopic understanding of spincaloric transport and thus a material-specific underpinning for the present-day phenomenological description of spincaloric effects. We will perform a spin-resolved theoretical study of the cross-plane electrical transport, driven by a voltage bias or a temperature gradient, through layered ferromagnetic structures of nanometer thickness. In particular, we aim at predictions of large spincaloric effects to be observed when (at least) one of the layers consists of a Heusler alloy. This class of ordered intermetallic compounds deserves further screening since some of its members have been shown to exhibit unusual magnetic properties and large thermoelectric coefficients. All electronic structure investigations will be performed by means of first-principles calculations, and transport will be studied using a combination of the Kubo-Greenwood/Streda formalism on the atomic scale and the Boltzmann transport equation on larger scales. One issue to be addressed by the calculations is the recently discovered magneto-thermogalvanic voltage and its dependence on the sample material and nanostructuring.