Nanoscale magnetic phenomena driven by electron correlations

将借助理论方法研究吸附在金属表面、石墨烯和石墨烯氧化物上的磁性原子的性质。重点讨论了强电子关联对这些性质的影响。研究的主要主题是磁性和近藤行为，以及它在扫描隧道显微镜和光电子能谱中的特征。分析了自旋-轨道耦合的影响。研究将采用从头算电子结构方法，即密度泛函理论和动力学平均场理论相结合，它精确地描述了d和f原子壳层中的电子关联。这些方法将在项目过程中根据所选择的应用程序的需要进一步开发。

Properties of magnetic atoms adsorbed on metal surfaces, on graphene and on graphene oxide will be studied with the aid of theoretical methods. Emphasis will be put on the effect of strong electron correlations on these properties. The main topic of the research will be magnetic and Kondo behavior as well as its signatures in scanning tunneling microscopy and in photoemission spectra. The influence of spin-orbital coupling will be analyzed. The investigation will employ ab-initio electronic-structure methods, namely the density-functional theory combined with the dynamical-mean-field theory, which accurately describes the electron correlations in d and f atomic shells. The methods will be further developed in the course of the project as required by the chosen applications.