Electronic structure and magnetism of binary Fe-based half-Heusler alloys Fe₂Z (Z=In, Sn, Sb and As)

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• 作者：Jianqiang Li^a ; Fanbin Meng^a ; Guodong Liu^a ; Xueguang Chen^a ; Luo Hongzhi^a ; ^b ; ^{hongzhi_luo@yahoo.com.cn} ; ^{luo_hongzhi@163.com} ; Enke Liu^b ; Guangheng Wu^b
• 关键词：Heusler alloy ; Half-metal ; Electronic structure
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2013
• 出版时间：April, 2013
• 年：2013
• 卷：331
• 期：Complete
• 页码：82-87
• 全文大小：929 K

文摘

The electronic structure and magnetic properties of Fe-based binary half-Heusler alloys Fe₂Z (Z=In, Sn, Sb and As) have been studied. It is found that binary Fe₂Z has a site preference similar to normal ternary ones. Hybridization between the d states of Fe (A) and Fe (B) leads to the formation of a d-d band gap near E_F. This gap is broadened and shifted to low energy as Z varies from In to Sb, which makes Fe₂Sb a half-metal. The half-metallicity of Fe₂Sb is insensitive to the lattice distortion. The spin polarization ratio is always 100 % from 5.6 ? to 6.2 ?. The spin polarization of Fe₂As is also high at equilibrium lattice constant. With a small expansion of the lattice, it becomes an ideal half-metal. Fe₂Z alloys are all ferromagnets with parallel aligned Fe spin moments.