Electronic band structure and Fermi surface for new layered superconductor LaO0.5F0.5BiS2 in comparison with parent phase LaOBiS2 from first principles

TL;DR

This study uses first-principles calculations to analyze the electronic band structure and Fermi surface of the layered superconductor LaO0.5F0.5BiS2, comparing it with the parent LaOBiS2, to understand factors promoting superconductivity.

Contribution

It provides a detailed first-principles analysis of electronic changes due to fluorine doping in LaOBiS2, highlighting mechanisms behind superconductivity.

Findings

Inter-layer charge transfer increases with fluorine doping.

Fermi surface evolves significantly upon doping.

Density of states near Fermi level depends on fluorine concentration.

Abstract

By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2. The electronic factors prpmoting the transition of LaOBiS2 upon fluorine doping to superconducting state: inter-layer charge transfer, the evolution of the Fermi surface, and the dependence of the near-Fermi densities of states on x for LaO1-xFxBiS2 are evaluated and discussed in comparison with the available experiments.