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

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进展相结合，在定量水平上研究了沉积在不同衬底上的真实有限尺寸团簇的纳米磁性和Kondo态。我们重点研究了一类选定的磁性原子的性质随团簇大小和形状的增量变化。电子、几何和磁性结构，自旋磁矩和轨道磁矩，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，以确定诸如磁化、光电发射光谱和近藤态上下的隧道电流等可观测参数。

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.