Electronic Structure of New LiFeAs High-Tc Superconductor

Abstract

We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied ReOFeAs (Re=La,Ce,Pr,Nd,Sm) and AFe2As2 (A=Ba,Sr) compounds. Namely close to the Fermi level its electronic properties are also determined ma inly by Fe 3d-orbitals of FeAs4 two-dimensional layers. Band dispersions of LiFeAs are very similar to the LaOFeAs and BaFe2As2 systems as well as the shape of the Fe-3d density o f states and Fermi surface.