6533b85bfe1ef96bd12baaac
RESEARCH PRODUCT
Topological transition in Pb1-xSnxSe using Meta-GGA
Rajibul IslamGiuseppe CuonoNguyen M. NguyenCanio NoceCarmine Autierisubject
Condensed Matter - Materials ScienceMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2023-02-13 |