A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure |
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Authors: | GY Gao ZL Liu Y Min |
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Institution: | a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China b International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, China |
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Abstract: | In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M=Ca,Sr,Ba; X=N,P,As) M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine rock-salt compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates. |
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Keywords: | 75 90 +w 71 20 Dg 71 15 Mb |
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