Electronic Structure of New LiFeAs High-Tc Superconductor

TL;DR

This paper presents ab initio LDA calculations revealing that LiFeAs, a high-Tc superconductor, has an electronic structure similar to other iron-based superconductors, dominated by Fe 3d orbitals near the Fermi level.

Contribution

It provides the first detailed electronic structure analysis of LiFeAs, highlighting its similarities to other layered ironpnictide superconductors.

Findings

Electronic structure of LiFeAs closely resembles LaOFeAs and BaFe2As2.

Fe 3d orbitals dominate the electronic properties near the Fermi level.

Band dispersions and Fermi surface shape are similar across these compounds.

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.