Preprint
Broken site symmetry of Fe adatoms on Bi ₂ Te3
arXiv
arXiv
08/05/2026
DOI: 10.48550/arxiv.2608.02770
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 at4.5 K shows that Fe adatoms in fcc and hcp hollow sites exhibit a threefold-symmetric contrast, consistent with theC₃ᵥsymmetry 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 ₃system undergoes a static Jahn–Teller distortion, reducing the adsorption symmetry fromC₃ᵥtoC₁ᵥ , with the distorted configuration favored by72.5 meV. Orbital-projected density of states calculations show that the occupied states near the Fermi level are dominated byd_(xz)andd_(yz)orbitals, whereas the unoccupied states are primarily ofd_(z²) ,d_(x²-y²) , andd_(xy)character. The local density of states from these orbitals is in good qualitative agreement with experimentaldI/dVspectra. Furthermore, simulated local-density-of-states maps using a tight-binding Green's function approach are consistent with experimentaldI/dVmaps, confirming that the reduced symmetry originates from theC₁ᵥstructural distortion.
Details
- Title: Subtitle
- Broken site symmetry of Fe adatoms on Bi ₂ Te3
- Creators
- Duy NguyenHari PaudyalJoseph R SinkMichael E FlatteJay A Gupta
- Resource Type
- Preprint
- Publication Details
- arXiv
- DOI
- 10.48550/arxiv.2608.02770
- ISSN
- 2331-8422
- Publisher
- arXiv
- Language
- English
- Date posted
- 08/05/2026
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9985217066402771
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