Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 323, Issue 21, Pages 2652-2657Publisher
ELSEVIER
DOI: 10.1016/j.jmmm.2011.06.003
Keywords
Half-metallicity; Density of state; First-principles calculation
Funding
- Nation Natural Science Foundation of China [11004066, 11074081]
- Research foundation for the Doctoral Program of Higher Education of China [20100142120080, 20090142110063]
- Hubei Province Natural Science Foundation of China [2008CDB002]
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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 mu(B) 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 that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 angstrom. (C) 2011 Elsevier B.V. All rights reserved.
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