期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 23, 期 7, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/7/075501
关键词
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资金
- National Natural Science Foundation of China [11004066, 11074081]
- Research foundation for the Doctoral Program of Higher Education of China [20100142120080]
- Hubei Province Natural Science Foundation of China [2008CDB002]
Recent theoretical studies indicate that metastable rocksalt CaN, SrN, and BaN exhibit half-metallic ferromagnetism (Volnianska and Boguslawski 2007 Phys. Rev. B 75 224418; Gao et al 2008 Phys. Lett. A 372 1512), and further experiments confirm the existence of self-assembled metastable CaN nanostructures (Liu et al 2008 Surf. Sci. 602 1844). We here use the first-principles method based on density functional theory to investigate the structural, electronic, and magnetic properties of the (111) surfaces of CaN and SrN and the interfaces of CaN/InN(111) and SrN/GaP(111). The surface stability from the calculated surface energy indicates that the N-terminated (111) surface is more stable than the Ca (Sr)-terminated (111) surface in the N-rich environment. For CaN and SrN, both anion-and cation-terminated (111) surfaces preserve the half-metallic characteristics of the bulk. Interfacial studies indicate that the half-metallicity of bulk CaN is retained in two of the four possible configurations of the CaN/InN(111) interface, while for the interface of SrN/GaP(111) only one interfacial configuration shows half-metallicity. Furthermore, we assess the interfacial adhesive strength for all the possible different configurations of the interfaces studied here by calculating the interface adhesion energies.
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