Topological Transition in Pb1-xSnxSe using Meta-GGA Exchange-Correlation Functional |
| R. Islama, G. Cuonob, a, N.M. Nguyena, C. Noceb, c, C. Autieria, c
aInternational Research Centre Magtop, Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, PL-02668 Warsaw, Poland bDipartimento di Fisica ``E.R. Caianiello'', Università degli Studi di Salerno, I-84084 Fisciano (SA), Italy cConsiglio Nazionale delle Ricerche CNR-SPIN, UOS Salerno, I-84084 Fisciano (Salerno), Italy |
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| 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. Our results obtained with the modified Becke-Johnson meta-GGA functional, 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. |
DOI:10.12693/APhysPolA.136.667 PACS numbers: PACS : 31.10.+z, 73.43.Nq, 31.15.E- |