Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 324, Issue 19, Pages 3099-3104Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2012.05.009
Keywords
Half-metallic antiferromagnet; Hg2CuTi-type structure; Electronic structure; Magnetism; FLAPW method
Funding
- National Nature Science Foundation of China [10664005, 10864008, 11064015]
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Half-metals, which show 100% spin polarization at the Fermi level, have potential applications in spintronics. We investigated the half-metallicity of full-Heusler Ti2YAl (Y = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys with an Hg2CuTi-type structure by means of the all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation. The Ti2MnAl alloy is found to be a half-metallic antiferromagnet, and the Ti2YAl (Y = Fe, Co, and Ni) alloys are half-metallic ferrimagnets, whereas the Ti2YAl (Y = V, Cr, Cu, and Zn) alloys are conventional ferromagnets. Total magnetic moments (M-t) of the Ti2YAl (Y = Mn, Fe, Co, and Ni) alloys are calculated to be integers and linearly scaled with the total number of valence electrons (Z(t)) by M-t = Z(t)-18. Band-gaps are demonstrated to be mainly determined by the bonding t(2) and antibonding t(2)* states created from the hybridizations of the d states between the Ti(A)-Ti(B) coupling and Y (Y = Mn, Fe, Co, and Ni) atom. (C) 2012 Elsevier B.V. All rights reserved.
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