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http://dx.doi.org/10.4283/JKMS.2012.22.4.117

Half-metallicity at the Surfaces of Rocksalt and Zinc-blende Sodium Nitride  

Kim, Dong-Chul (Department of Electrical and Electronics Engineering, Halla University)
Bialek, Beata (Department of Physics, Inha University)
Lee, Jae-Il (Department of Physics, Inha University)
Publication Information
Journal of the Korean Magnetics Society / v.22, no.4, 2012 , pp. 117-120 More about this Journal
Abstract
Compounds such as NaN belong to an interesting class of materials in which a magnetic order may appear despite the lack of d electrons. The magnetic properties of these materials are ascribed to the partially filled p shells. Recently, on the basis of electronic structure calculations from first principles, it has been found that NaN is a ferromagnetic half-metal in rocksalt (RS) and zinc-blende (ZB) structures with half-metallic band gaps in majority electron channels. The former structure has appeared to be more stable. From the first-principles calculation, we found that the half-metallic properties of the bulk RS and ZB NaN are conserved at the RS(001) and ZB(110) surfaces. Due to the interactions between Na s and N p electrons, N atoms become positively polarized. In the RS NaN (001) the calculated values of the magnetic moments of the N atoms is about $0.73{\mu}_B$. The magnetic moment on the N atom in the top most layer of ZB(110) is slightly larger than that of the RS(001) surface, i.e., $0.75{\mu}_B$. The Na atoms in the both structure are hardly polarized.
Keywords
half-metallicity; surface magnetism; electronic structure;
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