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Calculating the Electron Energy Structure of Cu2Fe0.5Zn0.5SnS4 in Ordered Structures with Different Distributions of Cu, Fe, Zn Atoms

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Bulletin of the Russian Academy of Sciences: Physics Aims and scope

Abstract

The electron energy structure of Cu2Fe0.5Zn0.5SnS4 is calculated using four models with ordered cation distributions in crystallographic structures with I‑42m, I‑4, P‑42c, P2 space groups. The calculations are made using different exchange correlation potentials: GGA, GGA+U, and a modified Becke–Johnson potential (mbJ) that considers the antiferromagnetic ordering of Fe atoms. The partial states responsible for the valence band and the bottom of the compound’s conduction band are identified. It is established that the structure of stannite with space group I‑42m is the one most energetically advantageous.

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REFERENCES

  1. Vanalakar, S.A., Patil, P.S., and Kim, J.H., Sol. Energy Mater. Sol. Cells, 2018, vol. 182, p. 204.

    Article  Google Scholar 

  2. Ganiel, U., Hermon, E., and Shtrikman, S., J. Phys. Chem. Solids, 1972, vol. 33, p. 1873.

    Article  ADS  Google Scholar 

  3. Hall, S.R., Szymanski, J.T., and Stewart, J.M., Can. Mineral., 1978, vol. 16, p. 131.

    Google Scholar 

  4. Bonazzi, P., Bindi, L., Bernardini, G.P., and Menchetti, S., Can. Mineral., 2003, vol. 41, p. 639.

    Article  Google Scholar 

  5. Rincyn, C., Quintero, M., Moreno, E., et al., Solid State Commun., 2011, vol. 151, p. 947.

    Article  ADS  Google Scholar 

  6. Paier, J., Asahi, R., Nagoya, A., and Kresse, G., Phys. Rev. B, 2009, vol. 79, p. 115126.

    Article  ADS  Google Scholar 

  7. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1996, vol. 77, p. 3865.

    Article  ADS  Google Scholar 

  8. Anisimov, V.I., Solovyev, I.V., Korotin, M.A., et al., Phys. Rev. B, 1993, vol. 48, p. 16929.

    Article  ADS  Google Scholar 

  9. Tran, F. and Blaha, P., Phys. Rev. Lett., 2009, vol. 102, p. 226401.

    Article  ADS  Google Scholar 

  10. Blaha, P., Schwarz, K., Madsen, G.K.H., et al., WIEN2k: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Vienna: Vienna Univ. of Technology, 2018.

    Google Scholar 

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Authors and Affiliations

  1. Don State Technical University, 344010, Rostov-on-Don, Russia

    B. V. Gabrelian & A. A. Lavrentyev

  2. Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 03142, Kyiv, Ukraine

    O. Y. Khyzhun

Authors
  1. B. V. Gabrelian
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  2. A. A. Lavrentyev
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  3. O. Y. Khyzhun
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Correspondence to B. V. Gabrelian.

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Translated by G. Dedkov

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Gabrelian, B.V., Lavrentyev, A.A. & Khyzhun, O.Y. Calculating the Electron Energy Structure of Cu2Fe0.5Zn0.5SnS4 in Ordered Structures with Different Distributions of Cu, Fe, Zn Atoms. Bull. Russ. Acad. Sci. Phys. 83, 721–725 (2019). https://doi.org/10.3103/S1062873819060157

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  • DOI: https://doi.org/10.3103/S1062873819060157

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