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

Publication year: 2011
Source: Journal of Magnetism and Magnetic Materials, In Press, Accepted Manuscript, Available online 13 June 2011

G.Y., Gao , K.L., Yao , M.H., Song , Z.L., Liu

First-principles full-potential linearized augmented plane wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 μB per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown…

 Highlights: ► The comparison of structural stability for MS (M=Li, Na, K) between zinc-blende and rocksalt structures. ► p-electron half-metallic ferromagnetism in rocksalt MS.. The dependence of half-metallicity on the change of lattice constant for MS.