First principles study on d0 half-metallic properties of full-Heusler compounds RbCa X2 ( X = C, N, and O)
Gao Yong-Chuna)† 
, Wang Xiao-Tianb)‡ , Habib Rozalec)
, Wang Xiao-Tian, Habib Rozale
First principles study on d0 half-metallic properties of full-Heusler compounds RbCa X2 ( X = C, N, and O) |
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Gao Yong-Chun
, Wang Xiao-Tian, Habib Rozale |
| (a) and (b) Possible prototype structures of crystallization for the full-Heusler compounds: the Cu2MnAl-type and Hg2CuTi-type. (c) and (d) Top and side views of eleven layer surfaces of RbCa X 2: (c) X -terminated surface, and (d) Rb–Ca terminated surface. |
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