Ab initio modeling of spincaloric transport in nanostructered Heusler alloys

本建议的主要目标是提供一个微观的理解spincaloric运输，从而为当今的spincaloric效应的现象学描述的材料的具体基础。我们将进行一个自旋解析的理论研究的跨平面的电输运，驱动的电压偏置或温度梯度，通过纳米厚度的层状铁磁结构。特别是，我们的目标是预测大spincaloric效应时，观察到（至少）的一个层组成的Heusler合金。这类有序的金属间化合物值得进一步筛选，因为它的一些成员已被证明具有不寻常的磁性和大的热电系数。所有的电子结构调查将通过第一性原理计算进行，运输将使用原子尺度上的Kubo-Greenwood/Streda形式主义和更大尺度上的玻尔兹曼运输方程相结合进行研究。计算要解决的一个问题是最近发现的磁热电流电压及其对样品材料和纳米结构的依赖性。

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.