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.

arXiv comment8 pages, 4 figures. Accepted by Physical Review Materials

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