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http://dx.doi.org/10.4283/JKMS.2012.22.5.157

Electronic Structures and Magnetism at the Interfaces of Rocksalt Structured Half-metallic NaN and CaN  

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.5, 2012 , pp. 157-161 More about this Journal
Abstract
Magnetism at the interfaces of rocksalt structured half-metals, NaN and CaN were investigated by use of the first-principles band calculations. The electronic structures for the simple interface and mixed interface systems were calculated by the FLAPW (full-potential linearized augmented plane wave) method. From the calculated number of electrons in muffin-tin spheres of each atom, we found, for the simple interface system, that the magnetic moment of the N atom in the CaN (NaN) side is increased (decreased) compared to those of inner N atoms. For the mixed interface system, the magnetic moments of the interface N atoms are similar to the averaged value for the inner N atoms in CaN and NaN side. Among four interface N atoms, the N atom connected to Na atoms in the upper and down layers has the largest magnetic moment and that connected to Ca atoms has the smallest. The number of p electrons in each N atom and the calculated density of states explain well the above situation.
Keywords
half-metallicity; interface magnetism; electronic structure;
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