Broken site symmetry of Fe adatoms on Bi$_2$Te$_3$

Abstract

We report a combined scanning tunneling microscopy and atomistic theoretical study of Fe adatoms on the Bi$_2$Te$_3$(111) surface. Topographic imaging at $4.5$~K shows that Fe adatoms in fcc and hcp hollow sites exhibit a threefold-symmetric contrast, consistent with the $C_{3v}$ symmetry of the adsorption site. However, simultaneously acquired differential conductance ($dI/dV$) maps reveal a pronounced reduction in symmetry, evidenced by differential contrast observed at nearest-neighbor Te sites. Density functional theory calculations show that the Fe/Bi$_2$Te$_3$ system undergoes a static Jahn--Teller distortion, reducing the adsorption symmetry from $C_{3v}$ to $C_{1v}$, with the distorted configuration favored by $72.5$~meV. Orbital-projected density of states calculations show that the occupied states near the Fermi level are dominated by $d_{xz}$ and $d_{yz}$ orbitals, whereas the unoccupied states are primarily of $d_{z^2}$, $d_{x^2-y^2}$, and $d_{xy}$ character. The local density of states from these orbitals is in good qualitative agreement with experimental $dI/dV$ spectra. Furthermore, simulated local-density-of-states maps using a tight-binding Green's function approach are consistent with experimental $dI/dV$ maps, confirming that the reduced symmetry originates from the $C_{1v}$ structural distortion.