Influence of spin orbit coupling on the magnetic and spectroscopic properties of supported transition metal clusters

自旋轨道耦合对负载型过渡金属团簇磁学和光谱性质的影响

• 批准号: 5406375
• 负责人: Professor Dr. Hubert Ebert
• 金额: --
• 依托单位: Department Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2008-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5406375?language=en
• 关键词: Influence; spin; orbit; coupling; magnetic

The present theory project aims to investigate the influence of spin-orbit coupling on various magnetic and spectroscopic properties of transition metal clusters supported by a metallic substrate. One of the central issues of the project will be the dependency of the magneto-crystalline anisotropy energy on the various system parameters as e. g. the size, shape and composition of the clusters. Closely connected with this is the interrelation of the MAE and other spin-orbit induced properties, as the orbital contribution to the magnetic moment and the hyperfine field. This interrelation is exploited in many experimental investigations on clusters that make use, of magnetic dichroism in X-ray absorption, that is also caused by spin-orbit coupling. To accompany and support corresponding experiments, MXD-spectra - that can be connected with the spin and orbital moments of the absorbing atoms via the so-called sum rules - will be calculated and analysed in detail. To account properly for the complex geometry of the investigated cluster/substrate systems as well as for the various consequences of spin-orbit coupling, the fully relativistic KKR-Green's function method will be used within the framework of spin density functional theory. To investigate the impact of correlation effects not included in the SDFT Brooks' orbital polarisation and the LDA+U-method will be applied in addition.

本理论项目旨在研究自旋-轨道耦合对金属衬底支撑的过渡金属团簇的各种磁性和光谱性质的影响。该项目的中心问题之一将是磁晶各向异性能量对各种系统参数的依赖性，例如团簇的大小、形状和组成。与此密切相关的是MAE和其他自旋-轨道诱导性质的相互关系，如轨道对磁矩和超精细场的贡献。这种相互关系在许多利用磁二色性吸收X射线的团簇的实验研究中得到了利用，这也是由自旋-轨道耦合引起的。为了配合和支持相应的实验，将详细计算和分析MXD谱--它可以通过所谓的求和规则与吸收原子的自旋和轨道矩联系起来。为了恰当地解释所研究的团簇/衬底系统的复杂几何结构以及自旋-轨道耦合的各种结果，将在自旋密度泛函理论的框架内使用完全相对论的KKR-Green函数方法。为了研究SDFT中没有包含的关联效应的影响，布鲁克斯的轨道极化和LDA+U方法将被另外应用。

项目成果

Magnetic properties of Co clusters deposited on Pt(111)

• DOI: 10.1007/s00339-005-3359-1
• 发表时间: 2006
• 期刊: Applied Physics A
• 作者: J. Minár;S. Bornemann;O. Šipr;S. Polesya;H. Ebert

XMCD Spectra of Co Clusters on Au(111) by Ab‐Initio Calculations

Au(111) 上 Co 簇的 XMCD 光谱（通过 AbâInitio 计算）

• DOI: 10.1063/1.2644461
• 发表时间: 2007
• 作者: O. Sipr;J. Minar;S. Bornemann;H. Ebert
• 通讯作者: H. Ebert

Magnetism of free and supported clusters: a comparative study

自由团簇和受支撑团簇的磁性：比较研究

• DOI: 10.2478/s11534-008-0158-2
• 发表时间: 2009
• 期刊: Central European Journal of Physics
• 作者: O. Sipr;J. Minar;H. Ebert
• 通讯作者: H. Ebert

On the importance of the magnetic dipole term Tz in analyzing X-ray magnetic circular dichroism spectra of clusters

论磁偶极子项Tz在分析团簇X射线磁圆二色光谱中的重要性

• DOI: 10.1209/0295-5075/87/67007
• 发表时间: 2009
• 期刊: EPL (Europhysics Letters)
• 作者: O. Sipr;J. Minar;H. Ebert
• 通讯作者: H. Ebert

Electronic and magnetic properties of free and supported transition metal clusters

自由和负载过渡金属簇的电子和磁性

• DOI: 10.1080/01411590412331316726
• 发表时间: 2005
• 期刊: Phase Transitions
• 影响因子: 1.6
• 作者: H. Ebert;S. Bornemann;J. Minar;M. Kosuth;O. Sipr;P.H. Dederichs;R. Zeller;I. Cabria
• 通讯作者: I. Cabria