Magnetic properties and Kondo behavior of deposited clusters beyond density-functional theory

超越密度泛函理论的沉积团簇的磁性和近藤行为

• 批准号: 5405350
• 负责人: Professor Dr. Stefan Blügel
• 金额: --
• 依托单位: Forschungszentrum Jülich
• 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 2005-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5405350?language=en
• 关键词: Magnetic; properties; Kondo; behavior; deposited

We combine spin-polarized density functional theory calculations based on the relativistic Green function Korringa-KohnRostocker method with recent developments in the field of quantum impurity models to investigate on a quantitative level the nanomagnetism and the Kondo state of realistic finite size clusters deposited on various substrates. We focus on the incremental change of the properties upon cluster size and shape of clusters of a selected class of magnetic atoms. The electronic, geometric and magnetic structures, the spin- and orbital magnetic moment, and the magnetic anisotropy will be determined. We perform quantum impurity calculations for the d-electrons of the cluster to determine observables like magnetisation, photo-emission spectrum and tunneling current above and below the Kondo state.

我们将基于相对论格林函数 Korringa-KohnRostocker 方法的自旋极化密度泛函理论计算与量子杂质模型领域的最新发展相结合，以定量研究沉积在各种基底上的实际有限尺寸簇的纳米磁性和近藤态。我们重点关注选定类别磁性原子的簇尺寸和簇形状的性质增量变化。电子、几何和磁结构、自旋和轨道磁矩以及磁各向异性将被确定。我们对团簇的 d 电子进行量子杂质计算，以确定近藤态上下的磁化强度、光发射光谱和隧道电流等可观测值。