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Journal
2008 | 6 | 1 | 64-75
Article title

Band structure and optical properties of antimony-sulfobromide: density functional calculation

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EN
Abstracts
EN
The electronic structure, linear, and non-linear optical properties of ferroelectric-semiconductor SbSBr are investigated in the non-polar (paraelectric) and polar (ferroelectric) phase, using the density functional methods in the generalized gradient approximation. The electronic band structure obtained shows that SbSBr has an indirect forbidden gap of 2.16 and 2.21 eV in the paraelectric and ferroelectric phase, respectively. The linear photon-energy dependent dielectric functions and some optical functions, such as absorption and extinction coefficients, refractive index, energy-loss function, reflectivity, and optical conductivity in both phases and photon-energy dependent second-order susceptibilities in the ferroelectric phase are calculated. Moreover, some important optical parameters, such as the effective number of valence electrons and the effective optical dielectric constant, are calculated in both phases.
Publisher
Journal
Year
Volume
6
Issue
1
Pages
64-75
Physical description
Dates
published
1 - 3 - 2008
online
26 - 3 - 2008
References
  • [1] T. Inushima, J. Korean Phys. Soc. 32, S70 (1998)
  • [2] R. Nitsche, W.J. Merz, J. Phys. Chem. Solids 13, 154 (1960) http://dx.doi.org/10.1016/0022-3697(60)90136-0[Crossref]
  • [3] E. Dönges, Z. Anorg. Allg. Chem. 263, 112 (1950) http://dx.doi.org/10.1002/zaac.19502630113[Crossref]
  • [4] G.D. Christofferson, J.D. McCullough, Acta Cryst. 12, 14 (1959) http://dx.doi.org/10.1107/S0365110X59000044[Crossref]
  • [5] T. Inushima, K. Uchinokura, Jpn. J. Appl. Phys. Suppl. 24–2, 600 (1985)
  • [6] J.F. Alward, C.Y. Fong, M. El-Batanouny, F. Wooten, Solid State Commun. 25, 307 (1978) http://dx.doi.org/10.1016/0038-1098(78)90964-X[Crossref]
  • [7] T.A. Pikka, V.M. Fridkin, Fizika Tverdego Tela 10, 2668 (1968)
  • [8] T.A. Pikka, V.M. Fridkin, Fizika Tverdego Tela 10, 378 (1969)
  • [9] K. Ohi, J. Phys. Soc. Jpn. 25, 1369 (1968) http://dx.doi.org/10.1143/JPSJ.25.1369[Crossref]
  • [10] M. Fuchs, M. Sceffler, Comput. Phys. Commun. 119, 67 (1999) http://dx.doi.org/10.1016/S0010-4655(98)00201-X[Crossref]
  • [11] N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991) http://dx.doi.org/10.1103/PhysRevB.43.1993[Crossref]
  • [12] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
  • [13] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965) http://dx.doi.org/10.1103/PhysRev.140.A1133[Crossref]
  • [14] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) http://dx.doi.org/10.1103/RevModPhys.64.1045[Crossref]
  • [15] X. Gonze, et al., Computational Materials Science 25, 478 (2002) http://dx.doi.org/10.1016/S0927-0256(02)00325-7[Crossref]
  • [16] W.G. Aulbur, L. Jonsson, J.W. Wilkins, Solid State Phys. 54, 1 (2000) http://dx.doi.org/10.1016/S0081-1947(08)60248-9[Crossref]
  • [17] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976) http://dx.doi.org/10.1103/PhysRevB.13.5188[Crossref]
  • [18] J.L.P. Hughes, J.E. Sipe, Phys. Rev. B 53, 10751 (1996)
  • [19] S. Sharma, C. Ambrosch-Draxl, Physica Scripta T109, 128 (2004) http://dx.doi.org/10.1238/Physica.Topical.109a00128[Crossref]
  • [20] H.R. Philipp, H. Ehrenreich, Phys. Rev. 129, 1550 (1963) http://dx.doi.org/10.1103/PhysRev.129.1550[Crossref]
  • [21] L. Marton, Rev. Mod. Phys. 28, 172 (1956) http://dx.doi.org/10.1103/RevModPhys.28.172[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-008-0028-y
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