Journal
PHYSICAL REVIEW B
Volume 88, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.235131
Keywords
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Funding
- MOST Project of China [2014CB920903, 2011CBA00100]
- NSFC [11174337, 11225418, 11304014]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20121101110046]
- NSF of China [11004039]
- National Key Project for Basic Research of China [2011CBA00200]
- Basic Research Funds of Beijing Institute of Technology [20121842003]
- Supercomputing Center of Chinese Academy of Sciences
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Magnetic interaction with the gapless surface states in a topological insulator (TI) has been predicted to give rise to a few exotic quantum phenomena. However, the effective magnetic doping of TI is still challenging in the experiment. Using first-principles calculations, the magnetic doping properties (V, Cr, Mn, and Fe) in three strong TIs (Bi2Se3, Bi2Te3, and Sb2Te3) are investigated. We find that for all three TIs the cation-site substitutional doping is most energetically favorable with the anion-rich environment as the optimal growth condition. Further, our results show that under the nominal doping concentration of 4%, Cr- and Fe-doped Bi2Se3, Bi2Te3, and Cr-doped Sb2Te3 remain as insulators, while all the V-and Mn-doped TIs, and Fe-doped Sb2Te3 become metal. We also show that the magnetic interaction of Cr-doped Bi2Se3 tends to be ferromagnetic, while Fe-doped Bi2Se3 is likely to be antiferromagnetic. Finally, we estimate the magnetic coupling and the Curie temperature for the promising ferromagnetic insulator (Cr-doped Bi2Se3) by Monte Carlo simulation. These findings may provide important guidance for the magnetism incorporation in TIs experimentally.
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