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arXiv · 1304.0344

First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ

L. Feng·E. K. Liu·W. X. Zhang·W. H. Wang·G. H. Wu
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Abstract

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, P, 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/f.u.), 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.

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L. Feng, E. K. Liu, W. X. Zhang, W. H. Wang, G. H. Wu. 2014-02-18. First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ. https://doi.org/10.1016/j.jmmm.2013.09.054

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