Electronic structure of BaFeO3: an abinitio DFT study

TL;DR

This study uses first-principles DFT calculations to analyze the electronic structure and magnetic properties of BaFeO3, revealing potential multiferroic behavior due to its electronic and structural characteristics.

Contribution

The paper provides a detailed ab initio analysis of BaFeO3's electronic structure, magnetic interactions, and potential multiferroic properties, which was not previously comprehensively studied.

Findings

Band gaps of 2.7012 eV (majority spin) and 0.6867 eV (minority spin) identified.

Strong covalent Fe-O bonding influences magnetic exchange interactions.

Tetragonal phase may exhibit multiferroic properties under specific conditions.

Abstract

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional and Vosko-Wilk-Nusair correlation energy functional interpolation, we have systematically conducted the band structure, density of states and electronic distribution along different crystalline planes. Calculating results show that band gap in the majority spin band structure and band gap in the minority spin band structure were found to be 2.7012 eV and 0.6867 eV respectively. Up-spin Fe t2g were fully occupied and down-spin Fe eg were empty. Moreover, the up-spin Fe eg and down-spin Fe t2g were partially occupied near the Fermi energy, leading to a finite density of states. The Fe4+-O-Fe4+ plane superexchange coupling should rearrange the magnetic order to make the ferromagnetic characteristic being possible, moreover the tetragonal displacement along the c axis could induce the perovskites materials to acquire ferroelectric property. These reasons could lead to the fact that the tetragonal phase BFO could be a potential multiferroics while it was produced under the very experimental conditions. The charge density along different crystalline planes were illustrated to show that strong covalent bonding between O and Fe can be used to investigate the exchange coupling, and this strong hybridization may further increase the superexchange coupling to enhance the magnetic ordering.