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Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi2Se3

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Abstract

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi2Se3 has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results have been discussed in the context of existing experimental data.

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Authors and Affiliations

  1. Tomsk State University, Tomsk, 634050, Russia

    A. G. Ryabishchenkova, M. M. Otrokov, V. M. Kuznetsov & E. V. Chulkov

  2. Departamento de Física de Materiales UPV/EHU, Centro de Física de Materiales CFM–MPC and Centro Mixto CSIC-UPV/EHU, 20080, San Sebastián/Donostia, Basque Country, Spain

    E. V. Chulkov

  3. St. Petersburg State University, St. Petersburg, 198504, Russia

    M. M. Otrokov & E. V. Chulkov

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  1. A. G. Ryabishchenkova
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Original Russian Text © A.G. Ryabishchenkova, M.M. Otrokov, V.M. Kuznetsov, E.V. Chulkov, 2015, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2015, Vol. 148, No. 3, pp. 535–548.

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Ryabishchenkova, A.G., Otrokov, M.M., Kuznetsov, V.M. et al. Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi2Se3 . J. Exp. Theor. Phys. 121, 465–476 (2015). https://doi.org/10.1134/S1063776115090186

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