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  Geometric and electronic structure of the Cs-doped Bi2Se3(0001) surface

Otrokov, M. M., Ernst, A., Mohseni, K., Fulara, H., Roy, S., Castro, G. R., et al. (2017). Geometric and electronic structure of the Cs-doped Bi2Se3(0001) surface. Physical Review B, 95(20): 205429. doi:10.1103/PhysRevB.95.205429.

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https://doi.org/10.1103/PhysRevB.95.205429 (Publisher version)
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 Creators:
Otrokov, M. M.1, Author
Ernst, A.2, Author              
Mohseni, K.2, Author              
Fulara, H.2, Author
Roy, S.1, Author
Castro, G. R.1, Author
Rubio-Zuazo, J.1, Author
Ryabishchenkova, A. G.1, Author
Kokh, K. A.1, Author
Tereshchenko, O. E.1, Author
Aliev, Z. S.1, Author
Babanly, M. B.1, Author
Chulkov, E. V.1, Author
Meyerheim, H. L.2, Author              
Parkin, S. S. P.3, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Max Planck Institute of Microstructure Physics, Max Planck Society, ou_2415691              
3Nano-Systems from Ions, Spins and Electrons, Max Planck Institute of Microstructure Physics, Max Planck Society, ou_3287476              

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 Abstract: Using surface x-ray diffraction and scanning tunneling microscopy in combination with first-principles calculations, we have studied the geometric and electronic structure of Cs-deposited Bi2Se3(0001) surface kept at room temperature. Two samples were investigated: a single Bi2Se3 crystal, whose surface was Ar sputtered and then annealed at ∼500°C for several minutes prior to Cs deposition, and a 13-nm-thick epitaxial Bi2Se3 film that was not subject to sputtering and was annealed only at ∼350°C. In the first case, a considerable fraction of Cs atoms occupy top layer Se atoms sites both on the terraces and along the upper step edges where they form one-dimensional-like structures parallel to the step. In the second case, Cs atoms occupy the fcc hollow site positions. First-principles calculations reveal that Cs atoms prefer to occupy Se positions on the Bi2Se3(0001) surface only if vacancies are present, which might be created during the crystal growth or during the surface preparation process. Otherwise, Cs atoms prefer to be located in fcc hollow sites in agreement with the experimental finding for the MBE-grown sample.

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 Dates: 2017-05-222017-05-15
 Publication Status: Published in print
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 Identifiers: BibTex Citekey: P12949
DOI: 10.1103/PhysRevB.95.205429
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 95 (20) Sequence Number: 205429 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008