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 Na3Bi1-xSbx and Cd3[As1-xPx]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.
Narayan, A., Di Sante, D., Picozzi, S., Sanvito, S. (2014). Topological tuning in three-dimensional dirac semimetals. PHYSICAL REVIEW LETTERS, 113(25), 1-4 [10.1103/PhysRevLett.113.256403].
Topological tuning in three-dimensional dirac semimetals
Picozzi S;
2014
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 Na3Bi1-xSbx and Cd3[As1-xPx]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.
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