Alloy broadening of the transition to the non-trivial topological phase of Pb_{1-x}Sn_{x}Te

Abstract

Transition between the topologically trivial and non-trivial phase of Pb_{1-x}Sn_{x}Te alloy is driven by the increasing content $x$ of Sn, or by the hydrostatic pressure for $x<0.3$. We show that a sharp border between these two topologies exists in the Virtual Crystal Approximation only. In more realistic models, the Special Quasirandom Structure method and the supercell method (with averaging over various atomic configurations), the transitions are broadened. We find a surprisingly large interval of alloy composition, $0.3<x<0.6$, in which the energy gap is practically vanishing. A similar strong broadening is also obtained for transitions driven by hydrostatic pressure. Analysis of the band structure shows that the alloy broadening originates in splittings of the energy bands caused by the different chemical nature of Pb and Sn, and by the decreased crystal symmetry due to spatial disorder. Based on our results of ab initio and tight binding calculations for Pb_{1-x}Sn_{x}Te we discuss different criteria of discrimination between trivial and nontrivial topology of the band structure of alloys.

arXiv comment9 pages, 8 figures

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• Topological phase diagram of Pb1-xSnxSe1-yTey
• Reconstruction, rumpling, and Dirac states at the (001) surface of a topological crystalline insulator Pb1-xSnxSe
• Cr resonant impurity for studies of band inversion and band offsets in IV-VI semiconductors