[en] We report on a first-principles study of the structural, electronic, andmagnetic properties of multiferroic double perovskite Bi2FeCrO6, using density functional theory within the local spin-density approximation (LSDA), the LSDA+Uapproximation as well as a hybrid functional scheme.We showthat Bi2FeCrO6 presents two competing ferrimagnetic phases, sharing the same total magnetic moment of 2μB per unit cell but with a different electronic configuration for the Fe3+ species. The phase with high-spin iron is the ground state at ambient conditions, but we
predict that low-spin iron gets stabilized under compression.We also investigate the corresponding ferromagnetic phases, and show that the magnetic couplings sharply decrease when moving form high- to low-spin Fe3+.
Disciplines :
Physics
Author, co-author :
Goffinet, Marco ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Iniguez, Jorge
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6
Publication date :
July 2012
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
Volume :
86
Pages :
024415
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer CÉCI : Consortium des Équipements de Calcul Intensif
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