Band-gap and Slater–Pauling rule in half-metallic Ti2-based Heusler alloys: A first-principles study
作者： Nan Zheng , Yingjiu Jin
DOI: 10.1016/J.JMMM.2012.05.009
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摘要: Abstract Half-metals, which show 100% spin polarization at the Fermi level, have potential applications in spintronics. We investigated half-metallicity of full-Heusler Ti2YAl (Y=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys with an Hg2CuTi-type structure by means all-electron full-potential linearized augmented plane-wave method within generalized gradient approximation. The Ti2MnAl alloy is found to be a half-metallic antiferromagnet, (Y=Fe, Ni) are ferrimagnets, whereas conventional ferromagnets. Total magnetic moments (Mt) (Y=Mn, calculated integers linearly scaled total number valence electrons (Zt) M t = Z − 18 . Band-gaps demonstrated mainly determined bonding t2 antibonding 2 ⁎ states created from hybridizations d between Ti(A)–Ti(B) coupling Y atom.
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