Transversal transport properties and electron-magnon interaction: An ab initio description

该项目的目的是研究磁塞贝克效应，即分子结或由分子或金属隔离层隔开的两个铁磁引线组成的平面结热电势的变化。这个想法是，分子或金属间隔层的电子结构可以通过铅磁化的相对取向来操纵。预期的效果是Seebeck系数的符号变化，这意味着热流的方向可以由外部磁场控制。这种影响将通过基于密度泛函理论的从头算电子结构计算来研究。输运性质的计算采用基于Landauer理论的相干极限或基于Boltzmann方程的扩散极限，并考虑了电子-磁振子相互作用的衰减。

The aim of the project is the investigation the magneto-Seebeck effect which is the change of the thermopower of a molecular junction or a planar junction consisting of two ferro-magnetic leads separated by either a molecule or a metallic spacer layer. The idea is that the electronic structure of the molecule or the metallic spacer layer can be manipulated by the relative orientation of the lead magnetization. The expected effect is a sign change of the Seebeck coefficient which would mean that the direction of the heat current could be manipulated by an external magnetic field. The effect will be investigated by ab initio elec-tronic structure calculations based on density functional theory. The transport properties are calculated in the coherent limit based on Landauer theory or in the diffusive limit based on the Boltzmann equation taking into account damping by electron-magnon interaction.