Band structure of tetragonal and orthorhombic fluorine-arsenide SrFeAsF as a parent phases for a new group of oxygen-free FeAs superconductors

TL;DR

This study investigates the electronic band structure of SrFeAsF in tetragonal and orthorhombic phases using LAPW-GGA, aiming to understand its potential as a parent material for oxygen-free FeAs superconductors.

Contribution

It provides detailed electronic structure analysis of SrFeAsF in different phases, contributing to the development of oxygen-free FeAs superconductor materials.

Findings

Electronic bands and Fermi surface characterized for both phases.

Density of states and atomic charges analyzed.

Differences between tetragonal and orthorhombic phases discussed.

Abstract

The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic band structure of fluorine-arsenide SrFeAsF as a possible parent material for a new group of oxygen-free FeAs superconductors. The electronic bands, density of states, Fermi surface and atomic charges have been evaluated and discussed for high-temperature tetragonal and low-temperature orthorhombic SrFeAsF phases.