First-principles study of FeSe epitaxial films on SrTiO3**Project supported by the National Natural Science Foundation of China (Grant Nos. 11190024 and 11404383), the National Basic Research Program of China (Grant No. 2011CBA00112), the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 14XNLQ03).

Abstract

The discovery of high temperature superconductivity in FeSe films on SrTiO3 substrate has inspired great experimental and theoretical interests. First-principles density functional theory calculations, which have played an important role in the study of bulk iron-based superconductors, also participate in the investigation of interfacial superconductivity. In this article, we review the calculation results on the electronic and magnetic structures of FeSe epitaxial films, emphasizing on the interplay between different degrees of freedom, such as charge, spin, and lattice vibrations. Furthermore, the comparison between FeSe monolayer and bilayer films on SrTiO3 is discussed.