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• W1990647551 abstract "Density functional calculations were performed to study the structural, electronic, and magnetic properties of sp-electron half-metallic superlattices (KS)1/(CaS)1, (RbS)1/(SrS)1, and (CsS)1/(BaS)1 (001) in rock-salt structure. All the superlattices are found to be spin polarized, and the calculated band structure suggests a 100% polarization of the conduction carriers. The p–p hybridization is shown to be essential for the formations of localized orbitals and spin-splitting. The half-metallic electronic structure will be destroyed upon an excessive lattice compression, accompanying with a metallic transition. Moreover, the analysis of the orbital-decomposed partial density of states and spin density reveal that S atoms in different layers of the superlattice show distinct polarization directions. Discussion of volume-conserving deformations further demonstrates the stability of half metallicity in sp-electron superlattices." @default.
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• W1990647551 date "2014-08-01" @default.
• W1990647551 modified "2023-09-26" @default.
• W1990647551 title "Half metallicity and magnetic stability of sp-electron superlattices in rock-salt structure: A first-principles study" @default.
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• W1990647551 doi "https://doi.org/10.1016/j.ssc.2014.05.004" @default.
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