کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1591826 | 1515604 | 2014 | 7 صفحه PDF | دانلود رایگان |
• The magnetic behavior of rock-salt sulfide superlattices in the (001) direction is investigated.
• All these superlattices maintain the half metallicity.
• The p–p hybridization is shown to be essential for the formation of spin polarization.
• S atoms in different layers of the superlattices show distinct polarized directions.
• Discussion of volume-conserving deformations further demonstrates the magnetic stability.
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.
Journal: Solid State Communications - Volume 192, August 2014, Pages 64–70