Pressure-induced structural, electronic, and magnetic effects inBiFeO3

Abstract

We present a first-principles study of multiferroic ${\text{BiFeO}}_3$ at high pressures. Our work reveals the main structural (change in Bi’s coordination and suppression of the ferroelectric distortion), 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.