Half-metallic properties in rocksalt and zinc-blende M N (M=Na, K): A first-principles study

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.