Reference : First-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/129393
First-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6
English
Goffinet, Marco mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Iniguez, Jorge []
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Jul-2012
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
86
024415
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[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+.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/129393
10.1103/PhysRevB.86.024415

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