Quantum-mechanical calculations for the electron structure of phosphorus-containing sulfides Sn2P2S6 and Tl3PS4

Abstract

The electron structure of phosphorus-containing sulfides Sn2P2S6 and Tl3PS4 is studied experimentally (by means of X-ray spectroscopy) and theoretically (via ab initio band calculations). Partial electronic state densities calculated using the WIEN2k software package correspond to their experimental analogs (the X-ray K- and {vnL}2,3-spectra of P and S). As a result of the greater electronegativity of sulfur, the electron densities of the p- and {pms}-states of P are shifted by approximately 3.5 eV toward lower energies, relative to the similar electronic states of S.

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Correspondence to A. A. Lavrentyev.

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Original Russian Text © A.A. Lavrentyev, B.V. Gabrelian, V.T. Vu, P.N. Shkumat, A.B. Kolpachev, 2015, published in Izvestiya Rossiiskoi Akademii Nauk. Seriya Fizicheskaya, 2015, Vol. 79, No. 6, pp. 888–892.

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Lavrentyev, A.A., Gabrelian, B.V., Vu, V.T. et al. Quantum-mechanical calculations for the electron structure of phosphorus-containing sulfides Sn2P2S6 and Tl3PS4 . Bull. Russ. Acad. Sci. Phys. 79, 802–806 (2015). https://doi.org/10.3103/S1062873815060179

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Keywords

  • Valence Band
  • Ferroelectric Phase
  • Quantum Mechanical Calculation
  • Augmented Plane Wave
  • Electronic State Density