First-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6

被引:19
作者
Goffinet, Marco [1 ]
Iniguez, Jorge [2 ]
Ghosez, Philippe [1 ]
机构
[1] Univ Liege, B-4000 Sart Tilman Par Liege, Belgium
[2] Inst Ciencia Mat Barcelona ICMAB CSIC, Bellaterra 08193, Spain
关键词
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; INITIO; SPECTRA; METALS;
D O I
10.1103/PhysRevB.86.024415
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report on a first-principles study of the structural, electronic, and magnetic properties of multiferroic double perovskite Bi2FeCrO6, using density functional theory within the local spin-density approximation (LSDA), the LSDA + U approximation as well as a hybrid functional scheme. We show that Bi2FeCrO6 presents two competing ferrimagnetic phases, sharing the same total magnetic moment of 2 mu(B) 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+.
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页数:6
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