期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 351, 期 -, 页码 92-97出版社
ELSEVIER
DOI: 10.1016/j.jmmm.2013.09.054
关键词
Half-metallicity; Half-Heasler structure; Electronic structure; First-principles calculations
资金
- National Natural Science Foundation of China [51301119, 51301195, 11204201]
- Natural Science Foundation for Young Scientists of Shanxi [2013021010-1]
We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, 1', As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with half-Heusler structure have been predicted with the half-metallic gap of 0.07-0.67 eV. The calculations show that the formation energies for these nine half-Heusler compounds range from -1.32 to -0.12 eV/f.u., and for CoCrSi, CoCrGe, CoFeGe, CoMnSi, CoMnGe, FeMnGe and FeMnAs, the total energy differences between the half-Heusler structure and the corresponding ground-state structure are small (0.07-0.76 eV/Fu), thus it is expected that they would be realized in the form of thin films under metastable conditions for spintronic applications. The stability of the half-metallicity of CoCrGe and FeMnAs to the lattice distortion is also investigated in detail. (C) 2013 Elsevier B.V. All rights reserved.
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