Topological tuning in three-dimensional Dirac semimetals

Abstract

We study with first-principles methods the interplay between bulk and surface Dirac fermions in three dimensional Dirac semimetals. By combining density functional theory with the coherent potential approximation, we reveal a topological phase transition in Na${}_3$Bi${}_{1-x}$Sb${}_x$ and Cd${}_3$[As${}_{1-x}$P${}_x$]${}_2$ alloys, where the material goes from a Dirac semimetal to a trivial insulator upon changing Sb or P concentrations. Tuning the composition allows us to engineer the position of the bulk Dirac points in reciprocal space. Interestingly, the phase transition coincides with the reversal of the band ordering between the conduction and valence bands.

Updated text, published version

References in corpus (2)

• Classification of stable three-dimensional Dirac semimetals with nontrivial topology
• Unexpected mass acquisition of Dirac fermions at the quantum phase transition of a topological insulator

Cited by in corpus (8)

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• Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries