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Home > Issues > Volume 12 (2007) > No.2(pp.53-92)
Electronic and Magnetic Structures of Ba2MReO6(M=Mn, Fe, Co, and Ni)
Journal of Magnetics, Volume 12, Number 2, 30 Jun 2007, Pages 64-67
Abstract
Electronic structures of ordered double perovskites Ba2MReO6(M=Mn, Fe, Co, and Ni) are investigated by using the linearized muffin-tin orbitals band method in the local spin-density approximation (LSDA) and the LSDA+U method. The half-metallic ferrimagnetic ground states are obtained for M=Fe and Ni in the LSDA+U, whereas the insulating ground state is obtained for M=Mn in the LSDA+U incorporating the spinorbit interaction. For M= Co, the antiferromagnetic ground state is stabilized in the LSDA+U by invoking the structural distortion.
Keywords: electronic structure; double-perovskites; half-metal; spin-orbit interaction
DOI: 10.4283/JMAG.2007.12.2.64
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