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.
Similar content being viewed by others
REFERENCES
Vanalakar, S.A., Patil, P.S., and Kim, J.H., Sol. Energy Mater. Sol. Cells, 2018, vol. 182, p. 204.
Ganiel, U., Hermon, E., and Shtrikman, S., J. Phys. Chem. Solids, 1972, vol. 33, p. 1873.
Hall, S.R., Szymanski, J.T., and Stewart, J.M., Can. Mineral., 1978, vol. 16, p. 131.
Bonazzi, P., Bindi, L., Bernardini, G.P., and Menchetti, S., Can. Mineral., 2003, vol. 41, p. 639.
Rincyn, C., Quintero, M., Moreno, E., et al., Solid State Commun., 2011, vol. 151, p. 947.
Paier, J., Asahi, R., Nagoya, A., and Kresse, G., Phys. Rev. B, 2009, vol. 79, p. 115126.
Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1996, vol. 77, p. 3865.
Anisimov, V.I., Solovyev, I.V., Korotin, M.A., et al., Phys. Rev. B, 1993, vol. 48, p. 16929.
Tran, F. and Blaha, P., Phys. Rev. Lett., 2009, vol. 102, p. 226401.
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.
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated by G. Dedkov
About this article
Cite this article
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
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.3103/S1062873819060157