Striped antiferromagnetism and electronic structures of SrFeAsF and their implications

TL;DR

This study uses density-functional theory to analyze the structural, magnetic, and electronic properties of SrFeAsF, revealing a striped antiferromagnetic ground state and providing insights into its potential as a superconductor parent compound.

Contribution

It is the first comprehensive theoretical investigation of SrFeAsF's magnetic and electronic properties, highlighting its antiferromagnetic order and electronic structure.

Findings

Striped antiferromagnetic order is the magnetic ground state.

Interlayer magnetic interaction is minimal.

Electronic structure shows two uniaxially-dispersed bands near the Fermi level.

Abstract

We investigate structural, magnetic, and electronic properties of SrFeAsF as a new parent for superconductors using state-of-the-art density-functional theory method. Calculated results show that striped antiferromagnetic order is the magnetic ground state in the Fe layer and interlayer magnetic interaction is tiny. Calculated As and Sr positions are in agreement with experiment. There are only two uniaxially-dispersed bands near the Fermi level. The valent charge is mainly in the Fe and F layers, and the magnetic moment is confined to the Fe atoms. Inter-Fe-spin couplings is due to superexchange through As atoms. These are useful to understanding the SrFeAsF and should have helpful implications to doped samples.