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

点击翻译按钮获取中文摘要

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.