Magnetism and electronic properties of BiFeO3 under lower pressure

TL;DR

This study uses ab initio calculations to explore how pressure influences the magnetic and electronic phases of BiFeO3, revealing phase transitions and magnetic anomalies consistent with experimental observations.

Contribution

It provides detailed insights into pressure-induced magnetic and structural phase transitions in BiFeO3 using first-principles calculations.

Findings

Antiferromagnetic to ferromagnetic transition at 9-10 GPa

Magnetic anomaly observed at 12 GPa

Structural and insulator-metal transition under pressure

Abstract

Ab initio calculations show an antiferromagnetic-ferromagnetic phase transition around 9-10 GPa and a magnetic anomaly at 12 GPa in BiFeO3. The magnetic phase transition also involves a structural and insulator-metal transition. The G-type AFM configuration under pressure leads to an increase of the y component and decrease of the z component of the magnetization, which is caused by the splitting of the dz2 orbital from doubly degenerate eg states. Our results agree with recent experimental results.