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

• Authors: Algirdas Audzijonis , Gediminas Gaigalas , Leonardas Žigas , Audrius Pauliukas , Raimundas Žaltauskas , Aurimas Čerškus , Jurgis Narusis
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

SbSI; band structure; phase transition; molecular cluster; 21.60.Gx; 36.40-c; 61.50.Ah; 71.20.-b; 73.22.-f

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2005
• Volume: 3
• Issue: 3
• Pages: 382-394

Dates

published

1 - 9 - 2005

online

1 - 9 - 2005

Contributors

author

Algirdas Audzijonis

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Gediminas Gaigalas

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Leonardas Žigas

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Audrius Pauliukas

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Raimundas Žaltauskas

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Aurimas Čerškus

• Department of Physics, Vilnius Pedagogical University, Studentu 39, 08106, Vilnius, Lithuania

author

Jurgis Narusis

References

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Identifiers

DOI

10.2478/BF02475645