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- Title
First-principles study of sp-electron half-metallic superlattices in wurtzite structure.
- Authors
Zhou, Baozeng; Dong, Shengjie; Liu, Yanyu; Zhang, Zidan; Zhao, Hui; Wu, Ping
- Abstract
Density functional calculations are performed to study the structural, electronic, and magnetic properties of sp-electron half-metallic superlattices ( AN)1/( XN)1 (0001) ( A = Ca, Sr, and Ba; X = Al and Ga) in wurtzite structure. All the superlattices are found to be spin polarized, and the calculated band structure suggests a 100% polarization of the conduction carriers. The hybridization of anionic p states with cationic d states is shown to be essential for the formation of localized orbitals and spin-splitting. The half-metallic electronic structure would be destroyed upon an excessive lattice compression. As ionic radius of the cations increase, large unit cell will lead to less hybridization and more atomic-like behavior of p states and thus narrower bands and smaller gaps. Moreover, the analysis of the orbital-decomposed partial density of states and spin density reveals that N atoms in different layers of the superlattice show distinct polarization phenomena.
- Subjects
WURTZITE; MAGNETIC properties; ELECTRONIC structure; SUPERLATTICES; DENSITY functional theory; COMPUTATIONAL physics
- Publication
Physica Status Solidi (B), 2014, Vol 251, Issue 5, p1076
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.201350414