Impurity induced topological phase transitions in Cd${}_3$As${}_2$ and Na${}_3$Bi Dirac semimetals

Abstract

Using first-principles density functional theory calculations, combined with a topological analysis, we have investigated the electronic properties of $C{d}_{3}A{s}_2$ and $N{a}_{3}Bi$ Dirac topological semimetals doped with non-magnetic and magnetic impurities. Our systematic analysis shows that the selective breaking of the inversion, rotational and time-reversal symmetry, controlled by specific choices of the impurity doping, induces phase transitions from the original Dirac semimetal to a variety of topological phases such as, topological insulator, trivial semimetal, non-magnetic and magnetic Weyl semimetal, and Chern insulator. The Dirac semimetal phase can exist only if the rotational symmetry $C_n$ with $n>2$ is maintained. One particularly interesting phase emerging in doped $C{d}_{3}A{s}_2$ is a coexisting Dirac-Weyl phase, which occurs when only inversion symmetry is broken while time-reversal symmetry and rotational symmetry are both preserved. To further characterize the low-energy excitations of this phase, we have complemented our density functional results with a continuum four-band $k\cdot p$ model, which indeed displays nodal points of both Dirac and Weyl type. The coexisting phase appears as a transition point between two topologically distinct Dirac phases, but may also survive in a small region of parameter space controlled by external strain.

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• Strain-gradient induced topological transition in bent nanoribbons of the Dirac semimetal Cd3As2
• Intrinsic torques emerging from anomalous velocity in magnetic textures
• Thermal and mechanical properties and the structural phase transition under pressure in $A$In${}_2$As${}_2$ ($A$ = Ca, Sr, Ba)
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