Electronic structures and stability investigation of large band gap topological insulators MTl4Te3 ( 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.