Ab initio investigation of impurity-induced in-gap states in Bi${}_2$Te${}_3$ and Bi${}_2$Se${}_3$

Abstract

We investigate in-gap states emerging when a single $3d$ transition metal impurity is embedded in topological insulators (Bi${}_2$Te${}_3$ and Bi${}_2$Se${}_3$). We use a combined approach relying on first-principles calculations and an Anderson impurity model. By computing the local density of states of Cr, Mn, Fe and Co embedded not only in surfaces of Bi${}_2$Te${}_3$ and of Bi${}_2$Se${}_3$ but also in their bulk phases, we demonstrate that in-gap states originate from the hybridization of the electronic states of the impurity with bulk bands and not with the topological surface states as it is usually assumed. This finding is analyzed using a simplified Anderson impurity model. These observations are in contradiction with the prevailing models used to investigate the magnetic doping of topological insulators [R. R. Biswas et al. PRB 81, 233405 (2010), A. M. Black-Schafer et al. PRB 91, 201411 (2015)], which attribute the origin of the in-gap states to the hybridization with the topological surface states.

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Cited by in corpus (6)

• Electronic properties of Bi${}_2$Se${}_3$ dopped by $3d$ transition metal (Mn, Fe, Co, or Ni) ions
• Magnetic properties of Mn-doped Bi${}_2$Se${}_3$ topological insulators: ab initio calculations
• Spin dynamics of $3d$ and $4d$ impurities embedded in prototypical topological insulators
• Selective generation and amplification of RKKY interactions by P-N interface
• CdTe and HgTe doped with V, Cr, and Mn -- prospects for the quantum anomalous Hall effect
• Carrier free long-range magnetism in Mo doped one quintuple layer Bi2Te3 and Sb2Te3