Topological transition in Pb1-xSnxSe using Meta-GGA
arXiv:2302.06612 · doi:10.12693/APhysPolA.136.667
Abstract
We calculate the mirror Chern number (MCN) and the band gap for the alloy Pb1-xSnxSe as a function of the concentration x by using virtual crystalline approximation. We use the electronic structure from the relativistic density functional theory calculations in the Generalized-Gradient- Approximation (GGA) and meta-GGA approximation. Using the modified Becke-Johnson meta- GGA functional, our results are comparable with the available experimental data for the MCN as well as for the band gap. We advise to use modified Becke-Johnson approximation with the parameter c=1.10 to describe the transition from trivial to topological phase for this class of compounds.
5 pages, 5 figures, 1 table. arXiv admin note: text overlap with arXiv:2302.06217
References in corpus (5)
- Topological Crystalline Insulators
- Robust spin-polarized midgap states at step edges of topological crystalline insulators
- First principles study of structural, magnetic and electronic properties of CrAs
- Disorder-Induced Weyl Semimetal Phase and Sequential Band Inversions in PbSe-SnSe Alloys
- Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4