Pressure-induced structural, electronic, and magnetic effects in BiFeO3

TL;DR

This study uses first-principles calculations to explore how high pressure affects the structure, electronic properties, and magnetism of BiFeO3, explaining experimentally observed phase transitions.

Contribution

It provides a detailed theoretical analysis of pressure-induced effects in BiFeO3, linking structural, electronic, and magnetic changes to experimental observations.

Findings

Bi's coordination changes under pressure

Loss of ferroelectricity at high pressure

Spin crossover and metallization occur

Abstract

We present a first-principles study of multiferroic BiFeO3 at high pressures. Our work reveals the main structural (change in Bi's coordination and loss of ferroelectricity), electronic (spin crossover and metallization), and magnetic (loss of order) effects favored by compression and how they are connected. Our results are consistent with the striking manifold transition observed experimentally by Gavriliuk et al. [Phys. Rev. B 77, 155112 (2008)] and provide an explanation for it.