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.
@article{arxiv.2302.06612,
title = {Topological transition in Pb1-xSnxSe using Meta-GGA},
author = {Rajibul Islam and Giuseppe Cuono and Nguyen M. Nguyen and Canio Noce and Carmine Autieri},
journal= {arXiv preprint arXiv:2302.06612},
year = {2023}
}
Comments
5 pages, 5 figures, 1 table. arXiv admin note: text overlap with arXiv:2302.06217