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

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.