Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560730 | Computational Materials Science | 2014 | 4 Pages |
Abstract
Based on the ab initio calculations, we propose a new class of three dimensional (3D) topological insulators in alkali-metals-based ternary intermetallic compounds X2YZ (XÂ =Â alkali metals, YÂ =Â Ag, ZÂ =Â Sb) with a highly ideal assumption that the X2YZ compounds would crystallize in a cubic lattice. The band topology of X2YZ is explored by using full-potential linear augmented plane wave method. The results reveal that the topological insulator state of X2YZ can be realized by applying a uniaxial tensile strain of greater than 3% along the [0Â 0Â 1] direction and the electronic structure exhibits a distinct band-inversion feature. This new X2YZ compounds provide an alternate platform for novel quantum phenomena and multifunctional topological devices.
Related Topics
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Computational Mechanics
Authors
Neng Li, Kai Lun Yao, Xiu Jian Zhao,