title: Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study.
abstract: 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.
authors.affiliation: School of Physics, Huazhong University of Science and Technology, Wuhan 430074, People's Republic of China. guoying gao@mail.hust.edu.cn
authors.forename: G Y
authors.initials: GY
authors.lastname: Gao
authors.forename: K L
authors.initials: KL
authors.lastname: Yao
authors.forename: Neng
authors.initials: N
authors.lastname: Li
mesh_terms: D003198:Computer Simulation; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry*; D012492:Salts / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008670:Metals; D012492:Salts; D010758:Phosphorus; D009584:Nitrogen