Topological transverse spin, charge and heat transport driven by temperature gradients in transition-metal compounds from first principles

在自旋电子学领域，很明显，产生和检测自旋极化电荷以及纯自旋电流的新方法必须引入和发展。有一种观点认为，在利用各种材料中热梯度产生的电荷和自旋电流的新范式中，有可能取得新的进展。在这个有前途的和完全未开发的领域，标记为自旋热电子学，从真实的材料的属性的角度来看，可以成功地描述在密度泛函理论的任何见解，甚至基本水平的理解，目前的发展水平是非常有价值的。该项目的目的是定性理解和定量预测金属铁磁体和顺磁体的横向自旋、电荷和热输运性质。我们的目标是扩展和应用的第一原理方法来计算自旋（SHE）和异常霍尔效应（AHE）的设置内的电荷和自旋电导率，在过去几年中，在我们的小组，这些现象的热模拟的研究。后者包括众所周知的实验上，但基本上没有考虑理论上的反常能斯特效应（ANE），以及最近提出的自旋能斯特效应（SNE）和最近发现的磁振子霍尔效应（MHE）。虽然福尔斯特别关注三维金属中这些现象的外观和晶体各向异性，以及它们在各种类型表面上的物理学，源于具有内在自旋轨道相互作用的固体中布洛赫电子的非平凡拓扑Berry相，我们特别强调建立和实施第一个具有挑战性的任务，原理方法的横向热输运性质的非共线磁体与非平凡的交换和Dzyaloshinksii-Moriya相互作用，已知提供一个有限的贡献，AHE，SHE和MHE的研究。

In the field of spintronics, it became clear that new ways of generating and detecting spinpolarized charge as well as pure spin currents have to be introduced and developed. There is a vision that new advances are possible within the new paradigm of utilizing charge and spin currents generated by thermal gradients in various materials. At the current level of development of this promising and completely unexplored field, tagged as spin caloritronics, any insights or even basic level of understanding from the point of view of properties of real materials, which can be successfully described within the density functional theory, are extremely valuable. The purpose of this project is qualitative understanding and quantitative prediction of transverse spin, charge and heat transport properties of metallic ferromagnets and paramagnets stemming from applied thermal gradients. We aim at extending and applying the first principles methodology for computing the charge and spin conductivities within the setup of spin (SHE) and anomalous Hall effects (AHE), developed over the past years in our group, to studies of thermal analogs of these phenomena. The latter include well-known experimentally, yet basically not considered theoretically anomalous Nernst effect (ANE), as well as recently suggested spin Nernst effects (SNE) and recently discovered magnon Hall effect (MHE). While a particular focus falls on the appearance and crystalline anisotropy of these phenomena in three-dimensional metals, as well as their physics at surfaces of various type, stemming from the non-trivial topological Berry phases of Bloch electrons in solids with intrinsic spin-orbit interaction, we make a particular point on challenging task of establishing and applying of the first-principles methodology for studies of transverse thermal transport properties of non-collinear magnets with non-trivial exchange and Dzyaloshinksii-Moriya interactions, known to provide a finite contribution to the AHE, SHE and MHE.