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.
Similar content being viewed by others
References
Bercha, D.M., Voroshilov, Yu.V., Slivka, V.Yu., and Turyanitsa, I.D., Slozhnye khal’kogenidy i khal’kogalogenidy (Complicated Chalcogenides and Chalcohalogenides), Lvov: Vishcha Shkola, 1983.
Gusatinskii, A.N., Lavrentev, A.A., Blokhin, M.A., and Slivka, V.Yu., Phys. Status Solidi B, 1985, vol. 131, no. 2, p. K139.
Lavrentev, A.A., Gusatinskii, A.N., Soldatov, A.V., and Slivka, V.Yu., Phys. Status Solidi B, 1986, vol. 138, no. 1, p. K49.
Lavrentyev, A.A., Gabrelian, B.V., Nikiforov, I.Ya., Rehr, J.J., and Ankudinov, A.L., J. Phys. Chem. Solids, 2003, vol. 64, p. 2479.
Ankudinov, A.L., Ravel, B., Rehr, J.J., and Conradson, S.D., Phys. Rev. B, 1998, vol. 58, no. 12, p. 7565.
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., and Luitz, J., WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Vienna: Techn. Univ. Wien, 2001.
Scott, B., Pressprich, M., Williet, R., and Cleary, D., J. Solid State Chem., 1992, vol. 96, p. 294.
Dittmar, G. and Schafer, H., Z. Naturforsch. B, 1974, vol. 29, no. 4, p. 312.
Andrae, H. and Blachnik, R., J. Alloys Compd., 1992, vol. 189, p. 209.
Glukhov, K., Fedyo, K., Banys, J., and Vysochanskii, Yu., Int. J. Mol. Sci., 2012, vol. 13, p. 14356.
Perdew, K. and Burke, M., Phys. Rev. Lett., 1996, vol. 77, no. 18, p. 3865.
Maizel’, A., Leonkhardt, G., and Sargan, R., Rentgenovskie spektry i khimicheskaya svyaz’ (X-Ray Spectra and Chemical Binding), Kiev: Naukova Dumka, 1981.
Day, J. and Selbin, D., Theoretical Inorganic Chemistry, New York: Reinhold, 1969.
Gurzan, M.I., Buturlakin, A.P., Gerasimenko, V.S., Korda, N.F., and Slivka, V.Yu., Sov. Phys. Solid State, 1977, vol. 19, no. 10, p. 1794.
Wiech, G. and Zöpf, E., Electronic Density of States, Bennett, H., Ed., Washington: National Bureau of Standards, 1971, p. 335.
Koller, D., Tran, F., and Blaha, P., Phys. Rev. B, 2012, vol. 85, p. 155109.
Author information
Authors and Affiliations
Corresponding author
Additional information
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.
About this article
Cite this article
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
Published:
Issue Date:
DOI: https://doi.org/10.3103/S1062873815060179