Investigation of the electronic structure of the SbSeBr cluster
| Autor: | A. Pauliukas, J. Narušis, A. Kvedaravičius, Gediminas Gaigalas, Bronislovas Šalkus, Algirdas Audzijonis, L. Žigas, Aurimas Čerškus, R. Žaltauskas |
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| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: |
structure of valence bands
Materials science Valence (chemistry) 71.20.-b Photoemission spectroscopy Physics QC1-999 General Physics and Astronomy total density of states 36.40.-c Electronic structure Molecular physics Spectral line 61.50.ah X-ray photoelectron spectroscopy 21.60.gx sbsebr Physics::Atomic and Molecular Clusters Density of states 73.22.-f Density functional theory molecular cluster Emission spectrum Atomic physics SbSeBr Molecular cluster Total density of states Structure of valence bands |
| Zdroj: | Open Physics, Vol 6, Iss 3, Pp 415-421 (2008) Central European journal of physics, 2008, Vol. 6, no. 3, p. 415-421 |
| ISSN: | 2391-5471 1895-1082 |
| Popis: | 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). |
| Databáze: | OpenAIRE |
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