Investigation of the electronic structure of the SbSeBr cluster

• Authors: Algirdas Audzijonis , Gediminas Gaigalas , Leonardas Žigas , Audrius Pauliukas , Bronislovas Šalkus , Raimundas Žaltauskas , Antanas Kvedaravičius , Aurimas Čerškus , Jurgis Narušis
• Languages of publication: EN

Abstracts

EN

The energy levels of valence bands (VB) in SbSeBr crystals were calculated for investigation of the photoelectron emission spectra of A5B6C7 - type crystals. The molecular model of this crystal was used for calculation of VB by the Density Functional Theory (DFT) and Unrestricted Hartree - Fock (UHF) methods. The molecular cluster consisting of 20 molecules of SbSeBr was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB in the SbSeBr cluster were compared with experimental photoelectron emission spectra from VB of A5B6C7 - type crystals. The results of comparison clarify that the atomic vibrations are one of possible reasons for the smoother appearance of the experimental X-ray photoelectron spectrum (XPS).

Keywords

EN

SbSeBr; molecular cluster; total density of states; structure of valence bands

Discipline

• 21.60.Gx: Cluster models
• 36.40.-c: Atomic and molecular clusters(see also 61.46.-w Nanoscale materials in condensed matter)
• 61.50.Ah: Theory of crystal structure, crystal symmetry; calculations and modeling
• 71.20.-b: Electron density of states and band structure of crystalline solids
• 73.22.-f: Electronic structure of nanoscale materials and related systems

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 3
• Pages: 415-421

Dates

published

1 - 9 - 2008

online

17 - 7 - 2008

Contributors

author

Algirdas Audzijonis

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

author

Gediminas Gaigalas

author

Leonardas Žigas

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

author

Audrius Pauliukas

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

author

Bronislovas Šalkus

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

author

Raimundas Žaltauskas

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

author

Antanas Kvedaravičius

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

author

Aurimas Čerškus

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

author

Jurgis Narušis

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Identifiers

DOI

10.2478/s11534-008-0066-5