کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1811238 | 1025589 | 2012 | 4 صفحه PDF | دانلود رایگان |
Pseudopotentials and plane-wave basis set method is used to investigate the electronic structure and magnetic properties for state-of-the-art zinc-blende and rocksalt M N (M =K, Na) alloys. We find that these compounds exhibit half-metallic characters with an integer magnetic moment of 2.00μB2.00μB. The half-metallic properties result from a fully spin-polarization of s and p states. The origin of energy gap mainly comes from the hybridization both s and p states. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The difference of total energy are about 0.035 Ry per formula unit for KN and NaN, respectively. For these compounds, Slater–Pauling curve Mt=(Zt−4)Mt=(Zt−4) (in μBμB unit) is obeyed between valence electrons and total magnetic moment. Meanwhile, we also find the preservation of half metallic characters when the lattice parameter is moderate compressed.
Journal: Physica B: Condensed Matter - Volume 407, Issue 5, 1 March 2012, Pages 879–882