Electronic structures and stability investigation of the new class of large band gap topological insulators MTl${}_4$Te${}_3$ (M = Cd, Hg)

Abstract

By means of ternary chemical potential phase diagram and phonon spectrum calculations, we propose that $M$Tl${}_4$Te${}_3$ ($M$ = Cd, Hg), the derivatives of Tl${}_5$Te${}_3$, are thermodynamically and dynamically stable in the body centered tetragonal crystal structure with $I$4/$mcm$ symmetry. Our electronic structures calculations confirm that a robust $s$-$p$ band inversion occurs near the Fermi level in $M$Tl${}_4$Te${}_3$, and a topological band gap about 0.13 eV in CdTl${}_4$Te${}_3$ is induced by the spin-orbit coupling. These results suggest that $M$Tl${}_4$Te${}_3$ are a new class of large band gap 3D strong topological insulators that are stable and synthesizable in experiments, which could be used to design efficient spin torque equipment and spin device.

8 pages, 4 figures. Accepted by Physical Review Materials

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