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

  • A. A. LavrentyevEmail author
  • B. V. Gabrelian
  • V. T. Vu
  • P. N. Shkumat
  • A. B. Kolpachev


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.


Valence Band Ferroelectric Phase Quantum Mechanical Calculation Augmented Plane Wave Electronic State Density 
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© Allerton Press, Inc. 2015

Authors and Affiliations

  • A. A. Lavrentyev
    • 1
    Email author
  • B. V. Gabrelian
    • 1
  • V. T. Vu
    • 1
  • P. N. Shkumat
    • 1
  • A. B. Kolpachev
    • 2
  1. 1.Don State Technical UniversityRostov-on-DonRussia
  2. 2.Institute of Nanotechnology, Electronics, and Equipment EngineeringEngineering and Technological Academy of South Federal UniversityTaganrogRussia

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