Strain-induced quantum topological phase transitions in Na3Bi

Strain can be used as an effective tool to tune the crystal structure of materials and hence to modify their electronic structures, including topological properties. Here, taking Na3Bi as a paradigmatic example, we demonstrated with first-principles calculations and k·p models that the topological phase transitions can be induced by various types of strains. For instance, the Dirac semimetal phase of ambient Na3Bi can be tuned into a topological insulator (TI) phase by uniaxial strain along the 〈100〉 axis. Hydrostatic pressure can let the ambient structure transfer into a new thermodynamically stable phase with Fm3¯m symmetry, coming with a perfect parabolic semimetal having a single contact point between the conduction and valence bands, exactly at the Γ point on the Fermi surface, similar to α-Sn. Furthermore, uniaxial strain in the 〈100〉 direction can tune the new parabolic semimetal phase into a Dirac semimetal, while shear strains in both the 〈100〉 and 〈111〉 directions can take the new parabolic semimetal phase into a TI. k·p models are constructed to gain more insights into these quantum topological phase transitions. Last, we calculated surface states of Fm3¯mNa3Bi without and with strains to verify these topological transitions.