Investigation of the electronic structure of the SbSeBr cluster

• Autorzy: Algirdas Audzijonis , Gediminas Gaigalas , Leonardas Žigas , Audrius Pauliukas , Bronislovas Šalkus , Raimundas Žaltauskas , Antanas Kvedaravičius , Aurimas Čerškus , Jurgis Narušis
• Języki publikacji: EN

Abstrakty

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).

Słowa kluczowe

EN

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

• Czasopismo: Open Physics
• Rocznik: 2008
• Tom: 6
• Numer: 3
• Strony: 415-421

Daty

wydano

2008-09-01

online

2008-07-17

Twórcy

autor

Algirdas Audzijonis

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

autor

Gediminas Gaigalas,

autor

Leonardas Žigas

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

autor

Audrius Pauliukas

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

autor

Bronislovas Šalkus

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

autor

Raimundas Žaltauskas

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

autor

Antanas Kvedaravičius

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

autor

Aurimas Čerškus

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

autor

Jurgis Narušis

Bibliografia

• [1] V.E. Fridkin, Ferroelectrics-Semiconductors (Consultants Bureau, New-York-London, 1980), (Nauka, Moskva, 1982)
• [2] J. Grigas, Microwave Dielectric Spectroscopy of Ferroelectrics and Related Materials (Gordon & Breach Publ, OPA Amsterdam, 1996)
• [3] A. Audzijonis, J. Grigas, A. Kajokas, Ferroelectrics 219, 673 (1998) http://dx.doi.org/10.1080/00150199808213496[Crossref]
• [4] S. Kvedaravičius, A. Audzijonis, N. Mykolaitienë, J. Grigas, Ferroelectrics 177, 181 (1996) http://dx.doi.org/10.1080/00150199608223627[Crossref]
• [5] A. Audzijonis et al., Phys. Status Solidi B 243, 610 (2006) http://dx.doi.org/10.1002/pssb.200541376[Crossref]
• [6] A. Audzijonis et al., Ferroelectrics 330, 25 (2006) http://dx.doi.org/10.1080/00150190600605387[Crossref]
• [7] B. Munoz, N.M. Harrison, F. Illas, Phys. Rev. B 69, 085115, 1 (2004) http://dx.doi.org/10.1103/PhysRevB.69.085115[Crossref]
• [8] W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965) http://dx.doi.org/10.1103/PhysRev.140.A1133[Crossref]
• [9] M.W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993) http://dx.doi.org/10.1002/jcc.540141112[Crossref]
• [10] V.A. Trifonov, A.V. Shevelkov, E.V. Dikarev, B.A. Popovkin, Rusian Journal of Inorganic Chemistry 44, 5 (1999)
• [11] E.Z. Donges, Z. Anorg. Allg. Chem. 263, 112 (1950) http://dx.doi.org/10.1002/zaac.19502630113[Crossref]
• [12] J.J. Ych, I. Lindau, At. Data Nucl. Data Tables (1985), 32
• [13] J. Grigas, E. Talik, M. Adamiec, V. Lazauskas, V. Nelkinas, J. Electron Spectrosc. 153, 22 (2006) http://dx.doi.org/10.1016/j.elspec.2006.06.001[Crossref]
• [14] J. Grigas, E. Talik, M. Adamec, V. Lazauskas, Condens. Matter Phys. 10, 101 (2007)
• [15] J. Grigas, E. Talik, V. Lazauskas, Ferroelectrics 284, 147 (2003) http://dx.doi.org/10.1080/00150190390204790[Crossref]
• [16] C.J. Pickard, M.C. Payne, Phys. Rev. B 59, 4685 (1999) http://dx.doi.org/10.1103/PhysRevB.59.4685[Crossref]
• [17] J. Grigas, E. Talik, A. Audzijonis, 7th Russia/CIS/-Baltic/Japan Symposium on Ferroelectricity, St Peterburg, Russia 10 (2002).
• [18] E. Furman, O. Brafman, J. Makovsky, Phys. Rev. B 13, 1703 (1976) http://dx.doi.org/10.1103/PhysRevB.13.1703[Crossref]
• [19] J.A. Reisland, The Physics of Photons (John Wiley and sons LTD, London-New York-Toronto, 1973)
• [20] K. Jtoh, H. Masunaga, E. Nakamura, Phys. Status Solidi B 97, 289 (1980) http://dx.doi.org/10.1002/pssb.2220970133[Crossref]

Identyfikatory

DOI

10.2478/s11534-008-0066-5