Advertisement

Quasiparticle band structure and optical spectrum of LiBr

  • Yun-Feng Jiang
  • Neng-Ping WangEmail author
  • Michael Rohlfing
Regular Article

Abstract

We report the quasiparticle band structure and optical absorption spectrum of bulk LiBr calculated from first-principles approaches. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, the optical excitation is investigated by solving the Bethe-Salpeter equation for the electron-hole two-particle Green’s function. The obtained results for the band gap and optical absorption spectrum are in good agreement with experimental measurements.

Keywords

Solid State and Materials 

References

  1. 1.
    P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964) MathSciNetADSCrossRefGoogle Scholar
  2. 2.
    W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965) MathSciNetADSCrossRefGoogle Scholar
  3. 3.
    L. Hedin, Phys. Rev. 139, A796 (1965) ADSCrossRefGoogle Scholar
  4. 4.
    L. Hedin, S. Lundqvist, in Solid State Physics, Advances in Research and Application, edited by F. Seitz, D. Turnbull, H. Ehrenreich (Academic, New York, 1969) Vol. 23, p. 1 Google Scholar
  5. 5.
    W. Hanke, L.J. Sham, Phys. Rev. B 21, 4656 (1980) ADSCrossRefGoogle Scholar
  6. 6.
    G. Strinati, Phys. Rev. Lett. 49, 1519 (1982) ADSCrossRefGoogle Scholar
  7. 7.
    G. Strinati, Phys. Rev. B 29, 5718 (1984) ADSCrossRefGoogle Scholar
  8. 8.
    M.S. Hybertsen, S.G. Louie, Phys. Rev. Lett. 55, 1418 (1985) ADSCrossRefGoogle Scholar
  9. 9.
    G. Onida, L. Reining, R.W. Godby, R. Del Sole, W. Andreoni, Phys. Rev. Lett. 75, 818 (1995) ADSCrossRefGoogle Scholar
  10. 10.
    S. Albrecht, L. Reining, R. Del Sole, G. Onida, Phys. Rev. Lett. 80, 4510 (1998) ADSCrossRefGoogle Scholar
  11. 11.
    L.X. Benedict, E.L. Shirley, R.B. Bohn, Phys. Rev. Lett. 80, 4514 (1998) ADSCrossRefGoogle Scholar
  12. 12.
    L.X. Benedict, E.L. Shirley, R.B. Bohn, Phys. Rev. B 57, 9385(R) (1998) ADSCrossRefGoogle Scholar
  13. 13.
    M. Rohlfing, S.G. Louie, Phys. Rev. Lett. 80, 3320 (1998) ADSCrossRefGoogle Scholar
  14. 14.
    M. Rohlfing, S.G. Louie, Phys. Rev. Lett. 81, 2312 (1998) ADSCrossRefGoogle Scholar
  15. 15.
    M. Rohlfing, S.G. Louie, Phys. Rev. Lett. 82, 1959 (1999) ADSCrossRefGoogle Scholar
  16. 16.
    M. Rohlfing, S.G. Louie, Phys. Rev. Lett. 83, 856 (1999) ADSCrossRefGoogle Scholar
  17. 17.
    J.-W. van der Horst, P.A. Bobbert, M.A.J. Michels, G. Brocks, P.J. Kelly, Phys. Rev. Lett. 83, 4413 (1999) ADSCrossRefGoogle Scholar
  18. 18.
    M. Rohlfing, S.G. Louie, Phys. Rev. Lett. 83, 856 (1999) ADSCrossRefGoogle Scholar
  19. 19.
    M. Rohlfing, M. Palummo, G. Onida, R. Del Sole, Phys. Rev. Lett. 85, 5440 (2000) ADSCrossRefGoogle Scholar
  20. 20.
    J.C. Grossman, M. Rohlfing, L. Mitas, S.G. Louie, M.L. Cohen, Phys. Rev. Lett. 86, 472 (2001) ADSCrossRefGoogle Scholar
  21. 21.
    P.H. Hahn, W.G. Schmidt, F. Bechstedt, Phys. Rev. Lett. 88, 016402 (2001) ADSCrossRefGoogle Scholar
  22. 22.
    N.-P. Wang, M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 67, 115111 (2003) ADSCrossRefGoogle Scholar
  23. 23.
    N.-P. Wang, M. Rohlfing, P. Krüger, J. Pollmann, Appl. Phys. A 78, 213 (2004) ADSCrossRefGoogle Scholar
  24. 24.
    N.-P. Wang, M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. Lett. 92, 216805 (2004) ADSCrossRefGoogle Scholar
  25. 25.
    N.-P. Wang, M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 71, 045407 (2005) ADSCrossRefGoogle Scholar
  26. 26.
    N.-P. Wang, M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 74, 155405 (2006) ADSCrossRefGoogle Scholar
  27. 27.
    Y. Ma, M. Rohlfing, A. Gali, Phys. Rev. B 81, 041204(R) (2010) ADSCrossRefGoogle Scholar
  28. 28.
    M. Rohlfing, Phys. Rev. Lett. 108, 087402 (2012) ADSCrossRefGoogle Scholar
  29. 29.
    P.K. de Boer, R.A. de Groot, Eur. Phys. J. B 4, 25 (1998) ADSCrossRefGoogle Scholar
  30. 30.
    C.R. Gopikrishnan, D. Jose, A. Datta, AIP Adv. 2, 012131 (2012) ADSCrossRefGoogle Scholar
  31. 31.
    M.S. Hybertsen, S.G. Louie, Phys. Rev. B 34, 5390 (1986) ADSCrossRefGoogle Scholar
  32. 32.
    E.L. Shirley, L.J. Terminello, J.E. Klepeis, F.J. Himpsel, Phys. Rev. B 53, 10296 (1996) ADSCrossRefGoogle Scholar
  33. 33.
    S. Iwata, S. Ishii, K. Ohno, Mater. Trans. 46, 1100 (2005) CrossRefGoogle Scholar
  34. 34.
    C. Sommer, P. Krüger, J. Pollmann, Phys. Rev. B 85, 165119 (2012) ADSCrossRefGoogle Scholar
  35. 35.
    S.C. Erwin, C.C. Lin, J. Phys. C. 21, 4285 (1988) ADSCrossRefGoogle Scholar
  36. 36.
    B. Baumeier, P. Krüger, J. Pollmann, G.V. Vajenine, Phys. Rev. B 78, 125111 (2008) ADSCrossRefGoogle Scholar
  37. 37.
    C. Sommer, P. Krüger, J. Pollmann, Phys. Rev. B 86, 155212 (2012) ADSCrossRefGoogle Scholar
  38. 38.
    W.Y. Ching, F. Gan, M.-Z. Huang, Phys. Rev. B 52, 1596 (1995) ADSCrossRefGoogle Scholar
  39. 39.
    G. Baldini, B. Bosacchoi, Phys. Stat. Sol. 38, 325 (1970) ADSCrossRefGoogle Scholar
  40. 40.
    G.B. Bachelet, D.R. Hamann, M. Schlüter, Phys. Rev. B 26, 4199 (1982) ADSCrossRefGoogle Scholar
  41. 41.
    D.R. Hamann, Phys. Rev. B 40, 2980 (1989) ADSCrossRefGoogle Scholar
  42. 42.
    M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 52, 1905 (1995) ADSCrossRefGoogle Scholar
  43. 43.
    M.S. Hybertsen, S.G. Louie, Phys. Rev. B 37, 2733 (1988) ADSCrossRefGoogle Scholar
  44. 44.
    M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 48, 17791 (1993) ADSCrossRefGoogle Scholar
  45. 45.
    M. Rohlfing, S.G. Louie, Phys. Rev. B 62, 4927 (2000) ADSCrossRefGoogle Scholar
  46. 46.
    A.B. Kunz, Phys. Rev. B 26, 2056 (1982) ADSCrossRefGoogle Scholar
  47. 47.
    H. Landolt, R. Börnstein, Numerical Data and Functional Relationships in Science and Technology, 6th edn. (Springer, Berlin, 1950), Vol. 1 Google Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Yun-Feng Jiang
    • 1
  • Neng-Ping Wang
    • 1
    Email author
  • Michael Rohlfing
    • 2
  1. 1.Science Faculty, Ningbo UniversityNingboP.R. China
  2. 2.Institut für Festkörpertheorie, Universität MünsterMünsterGermany

Personalised recommendations