We present a first-principles study of multiferroic 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.
Pressure-induced structural, electronic, and magnetic effects in $textBiFeO_3$
O E;
2009
Abstract
We present a first-principles study of multiferroic 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.File in questo prodotto:
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