Site preference of Zr in Heusler alloys Zr2YAl (Y = Cr, Mn, Fe, Co, Ni) and its influence on the electronic properties
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- 作者：Fanbin Meng ; Hongyue Hao ; Yuexing Ma ; Xingmiao Guo ; Hongzhi Luo ; luo_hongzhi@163.com
- 关键词：Heusler alloys ; First-principles calculations ; Site preference ; Spin gapless semiconductor ; Half-metal
- 刊名：Journal of Alloys and Compounds
- 出版年：2017
- 出版时间：25 February 2017
- 年：2017
- 卷：695
- 期：Complete
- 页码：2995-3001
- 全文大小：2005 K
- 卷排序：695
文摘
L21 structure is more stable than XA in Heusler alloys Zr2YAl (Y = Cr, Mn, Fe, Co, Ni). Half-metallic and SGS characters in XA type Zr2YAl are destroyed in L21 structure. Site preference of Zr in Zr2YAl does not follow the “lighter atom rule”. A possible new Slater-Pauling curve M = Z−22 is reported in L21 type Zr2YAl.