Preferences help
enabled [disable] Abstract
Number of results
2005 | 3 | 3 | 382-394
Article title

Theoretical investigation of the electronic structure of a ferroelectric SbSI cluster at a phase transition

Title variants
Languages of publication
This paper presents the theoretical investigation of energy levels of valence bands (VB) and core levels (CL) of the ferroelectric SbSl single crystals in antiferroelectric and ferroelectric phases. Since the best approximation for the deep VB levels is a calculation by the Hartree-Fock method, the molecular model of a SbSI crystal was used for calculations. This model of the crystal was also used for calculations of the total density of states. It was found that the VB and CL of this ferroelectric semiconductor are sensitive to the small lattice distortion at the phase transition, and that an average of the total density of states, when all atoms participate in oscillations of all normal modes, are more similar to the experimental X-ray photoelectron spectra (XPS). The experimental splitting of CL obtained by XPS was compared with the theoretically calculated one by two different methods. The cluster model calculations showed that the splitting of the CL in SbSI might be caused by photoelectron emission from the atoms, which have different valence state, at the surface.
Physical description
1 - 9 - 2005
1 - 9 - 2005
  • [1] Ĺ.I. Gerzanich and V.Ě. Fridkin: Ŕ V Â VI Ń VII type Ferroelectrics, Nauka, Moskva, 1982, pp. 228.
  • [2] K. Žičkus, A. Audzijonis, J. Batarűnas and A. Šileika: “The fundamental absorption edge tail of ferroelectric SbSI”, Phys. Status Solidi B, Vol. 125, (1984), pp. K645-K651.
  • [3] J. Grigas: Microwave Dielectric Spectroscopy of Ferroelectrics and Related Materials, Gordon & Breach Publ., OPA Amsterdam, 1996.
  • [4] S. Kvedaravičius, A. Audzijonis and N. Mykolaitienë: “The electronic potential of SbSI crystals in the region of phase transition”, Ferroelectrics, Vol. 150, (1993), pp. 381–385.
  • [5] E. Burattini, N. Cavallo, G. Cappuccio, Sh.M. Efendiev, M. Grandolfo and P. Vecchia: “Temperature dependence of antimony L1 absorption edge of SbSI near TC ”, Ferroelectrics, Vol. 43, (1982), pp. 211–215.
  • [6] A. Audzijonis, R. Žaltauskas, I.V. Vinokurova, O.V. Farberovich and R. Šadžius: “Variation of the SbSI crystals energy gap at phase transition”, Ferroelectrics, Vol. 209, (1998), pp. 505–515.
  • [7] A. Audzijonis, R. Žaltauskas, L. Audzijonienë, I.V. Vinokurova, O.V. Farberovich and R. Šadžius: “Electronic band structure of ferroelectric semiconductor SbSI studied by empirical pseudopotential”, Ferroelectrics, Vol. 211, (1998), pp. 111–126.
  • [8] K. Lukaszewicz, A. Pietraszko, J. Stepien-Damm and A. Kajokas: “Crystal structure and phase transitions of the ferroelectric antimony sulfoiodide SbSI. Part II. crystal structure of SbSI in phases I, II and II”, Polish J. Chem., Vol. 71, (1997), pp. 1852–1857.
  • [9] A. Audzijonis, J. Grigas, A. Kajokas, S. Kvedaravičius and V. Paulikas: “Origin of ferroelectricity in SbSI”, Ferroelectrics, Vol. 219, (1998), pp. 673–681.
  • [10] Yu.V. Sukhetskii, A.V. Soldatov, A.N. Gusatinskii, K. Žičkus and A. Audzijonis: “Energy band structure of SbSx Se1-x 1. Phys”, Stat. Solidi B, Vol. 132, (1985), pp. K103–106.
  • [11] Yu. Sukhetskii, A. Soldatov, V. Likhacheva, K. Žičkus, A. Audzijonis and A. Gusatinskii: “X-ray spectroscopic investigation of the energy band structure of SbSBr”, Lithuan. Journ. of Phys, Vol. 26, (1986), pp. 31–36.
  • [12] J. Grigas, E. Talik and A. Audzijonis: “X-ray photoelectron spectroscopy of phase transition in SbSI”, In: Book of Abstracts of 7th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity, St. Peterburg, Russia, 2002,
  • [13] J. Grigas, E. Talik and V. Lazauskas: “Splitting of the XPS in Ferroelectric SbSI crystals”, Ferroelectrics, Vol. 284, (2003), pp. 147–160.[Crossref]
  • [14] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.I. Su, T.L. Windus, M. Dupuis and J.A. Montgomery: “General atomic and molecular electronic-structure system”, J. Comput. Chem., Vol. 14, (1993), pp. 1347–1363.[Crossref]
  • [15] E. Furman, O. Brafman and J. Makovsky: “Approximation to long-wavelength lattice dynamics of SbSI-type crystals”, Phys. Rev. B, Vol. 13, (1976), pp. 1703–1710.[Crossref]
Document Type
Publication order reference
YADDA identifier
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.