期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 564, 期 -, 页码 8-12出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2013.02.026
关键词
Half-heusler compounds; Half-metallic ferromagnets; Density functional theory; mBJ-GGA
We present an overview on the magnetic properties of the half-heusler XCsBa compounds (where X = C, Si and Ge). The spin-polarized calculations by use of the full potential linear-augmented-plane waves method, indicate that these materials are half-metallic ferromagnets with an integer magnetic moment of 1 mu(B). The most important property is that the ferromagnetism is originated from the polarization of the p-X orbitals with an sp-hybridization. We give also a comparison between the standard generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential approximation (mBJ-GGA) on the electronic and magnetic properties. (C) 2013 Elsevier B.V. All rights reserved.
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