A self-consistent, relativistic implementation of the LSDA+DMFT method

该项目旨在利用KKR能带结构方法的基础上实现LSDA+DMFT方法所提供的各种有利功能。这种结合将特别允许以最现实的方式研究无序和非均匀系统中相关效应的影响。采用一种新的实空间方法计算库仑参数U，重点将放在磁性过渡金属表面和沉积在非磁性基底上的团簇上。这些调查将补充相应的工作相关的磁性薄膜和电线上沉积在非磁性基板上的相关性的影响，研究系统的维数的依赖性。所使用的完全相对论性公式将允许研究自旋轨道诱导的性质，例如，轨道磁矩或Dzyaloshinski-Moriya贡献的交换相互作用，以最可靠的方式。这也适用于描述的磁二向色性现象的光电发射或磁光学，占所有矩阵元素的影响。特别是一个适当的组合的LSDA+DMFT与一步模型的光电发射将被用来伴随实验研究的各种强相关的系统内的研究单位。

The project aims to exploit the various advantageous features offered by an implementation of the LSDA+DMFT approach on the basis of the KKR band structure method. This combination will allow in particular to investigate in a most realistic way the impact of correlation effects in disordered and inhomogeneous systems. Using a new real-space approach to calculate the Coulomb parameter Uemphasis will be laid on magnetic transition metal surfaces and clusters deposited on a non-magnetic substrate. These investigations will be complemented by corresponding work on related magnetic films and wires deposited on a non-magnetic substrate to study the dependency of correlation effects on the dimensionality of the system. The fully-relativistic formulation used will permit to study spin-orbit-induced properties as, e.g., orbital magnetic moments or the Dzyaloshinski-Moriya contribution to the exchange interaction in a most reliable way. This also applies for the description of magnetic dichroic phenomena in photoemission or magneto-optics that accounts for all matrix element effects. In particular an appropriate combination of the LSDA+DMFT with the one-step model of photoemission will be used to accompany experimental studies on a variety of strongly correlated systems within the Research Unit.