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

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:351

Article

Feng, L.¹  Liu, E. K.²  Zhang, W. X.¹  Wang, W. H.²  Wu, G. H.² 

[1] Taiyuan Univ Technol, Dept Phys, Computat Condensed Matter Phys Lab, Minist Educ,Key Lab Adv Transducers & Intelligent, Taiyuan 030024, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

关键词: Half-metallicity;    Half-Heasler structure;    Electronic structure;    First-principles calculations;   

DOI  :  10.1016/j.jmmm.2013.09.054

来源: Elsevier

【 摘 要 】

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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