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

LSDA DMFT 方法的自洽相对论实现

• 批准号: 175306079
• 负责人: Professor Dr. Liviu Chioncel
• 金额: --
• 依托单位: New Technologies - Research Centre
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/175306079?language=en
• 关键词: self; consistent; relativistic; implementation; LSDA+DMFT

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.

该项目旨在利用在KKR带结构方法的基础上实施LSDA+DMFT方法所提供的各种有利特征。这种结合将特别允许以一种最现实的方式研究无序和非均匀系统中关联效应的影响。利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衬底上的团簇上。除了这些研究，还将对沉积在非磁性衬底上的相关磁性薄膜和线材进行相应的工作，以研究关联效应对系统维度的依赖关系。所使用的完全相对论公式将允许以最可靠的方式研究自旋轨道诱导的性质，例如轨道磁矩或Dzyaloshinski-Moriya对交换相互作用的贡献。这也适用于描述光电子或磁光中的磁性二向色性现象，这些现象解释了所有的矩阵元素效应。特别是，LSDA+DMFT与光电子一步模型的适当结合将用于伴随对研究股内各种强相关系统的实验研究。