SpringerLink
Log in

Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

We present the optical conductivity as well as the electron-energy loss spectra of the alkali metals Na, K, Rb, and Cs calculated within time-dependent current-density functional theory. Our ab initio formulation describes from first principles both the Drude-tail and the interband absorption of these metals as well as the most dominant relativistic effects. We show that by using a recently derived current functional [Berger, Phys. Rev. Lett. 115, 137402 (2015)] we obtain an overall good agreement with experiment at a computational cost that is equivalent to the random-phase approximation. We also highlight the importance of the choice of the exchange-correlation potential of the ground state.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. P. Nozières, D. Pines, Theory of quantum liquids (Westview Press, USA, 1999)

  2. S.L. Adler, Phys. Rev. 126, 413 (1962)

    Article  ADS  MathSciNet  Google Scholar 

  3. E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)

    Article  ADS  Google Scholar 

  4. M.A.L. Marques, E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004)

    Article  ADS  Google Scholar 

  5. M.A.L. Marques, C.A. Ullrich, F. Nogueira, A. Rubio, K. Burke, E.K.U. Gross (Eds.), Time-Dependent Density Functional Theory, Lecture Notes in Physics (Springer, Berlin, 2006), Vol. 706

  6. M.A.L. Marques, N. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio, K. Burke, E.K.U. Gross (Eds.), Fundamentals of Time-Dependent Density-Functional Theory, Lecture Notes in Physics (Springer, Berlin, 2012), Vol. 837

  7. C.A. Ullrich, Time-Dependent Density-Functional Theory. Concepts and Applications (Oxford University Press, Oxford, 2012)

  8. A.K. Dhara, S.K. Ghosh, Phys. Rev. A 35, 442 (1987)

    Article  ADS  Google Scholar 

  9. S.K. Ghosh, A.K. Dhara, Phys. Rev. A 38, 1149 (1988)

    Article  ADS  Google Scholar 

  10. G. Vignale, Phys. Rev. B 70, 201102 (2004)

    Article  ADS  Google Scholar 

  11. N. Raimbault, P.L. de Boeij, P. Romaniello, J.A. Berger, Phys. Rev. Lett. 114, 066404 (2015)

    Article  ADS  Google Scholar 

  12. N. Raimbault, P.L. de Boeij, P. Romaniello, J.A. Berger, J. Chem. Theory Comp. 12, 3278 (2016)

    Article  Google Scholar 

  13. R.M. Martin, G. Ortiz, Phys. Rev. B 56, 1124 (1997)

    Article  ADS  Google Scholar 

  14. X. Gonze, Ph. Ghosez, R. Godby, Phys. Rev. Lett. 74, 4035 (1995)

    Article  ADS  Google Scholar 

  15. G.F. Bertsch, J-I. Iwata, A. Rubio, K. Yabana, Phys. Rev. B 62, 7998 (2000)

    Article  ADS  Google Scholar 

  16. F. Kootstra, P.L. de Boeij, J.G. Snijders, J. Chem. Phys. 112, 6517 (2000)

    Article  ADS  Google Scholar 

  17. P. Romaniello, P.L. de Boeij, Phys. Rev. B 71, 155108 (2005)

    Article  ADS  Google Scholar 

  18. P. Romaniello, P.L. de Boeij, J. Chem. Phys. 127, 174111 (2007)

    Article  ADS  Google Scholar 

  19. F. Kootstra, P.L. de Boeij, J.G. Snijders, Phys. Rev. B 62, 7071 (2000)

    Article  ADS  Google Scholar 

  20. J.A. Berger, P.L. de Boeij, R. van Leeuwen, Phys. Rev. B 71, 155104 (2005)

    Article  ADS  Google Scholar 

  21. J.A. Berger, P.L. de Boeij, R. van Leeuwen, J. Chem. Phys. 123, 174910 (2005)

    Article  ADS  Google Scholar 

  22. J.A. Berger, R. van Leeuwen, P.L. de Boeij, Phys. Rev. B 74, 245117 (2006)

    Article  ADS  Google Scholar 

  23. J.A. Berger, P.L. de Boeij, R. van Leeuwen, Phys. Rev. B 75, 035116 (2007)

    Article  ADS  Google Scholar 

  24. P. Romaniello, P.L. de Boeij, J. Chem. Phys. 122, 164303 (2005)

    Article  ADS  Google Scholar 

  25. P. Romaniello, P.L. de Boeij, F. Carbone, D. van der Marel, Phys. Rev. B 73, 075115 (2006)

    Article  ADS  Google Scholar 

  26. D. Sangalli, J.A. Berger, C. Attaccalite, M. Grüning, P. Romaniello, Phys. Rev. B 95, 155203 (2017)

    Article  ADS  Google Scholar 

  27. J.A. Berger, Phys. Rev. Lett. 115, 137402 (2015)

    Article  ADS  Google Scholar 

  28. G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74, 601 (2002)

    Article  ADS  Google Scholar 

  29. G. Vignale, W. Kohn, Phys. Rev. Lett. 77, 2037 (1996)

    Article  ADS  Google Scholar 

  30. E. van Lenthe, E.J. Baerends, J.G. Snijders, J. Chem. Phys. 101, 9783 (1994)

    Article  ADS  Google Scholar 

  31. E. van Lenthe, E.J. Baerends, J.G. Snijders, Int. J. Quantum Chem. 57, 281 (1996)

    Article  Google Scholar 

  32. G. te Velde, E.J. Baerends, Phys. Rev. B 44, 7888 (1991)

    Article  ADS  Google Scholar 

  33. G. Wiesenekker, E.J. Baerends, J. Phys.: Condens. Matter 35, 6721 (1991)

    ADS  Google Scholar 

  34. M. Wiesenekker, P.H.T. Philipsen, L. Visscher, J. Comput. Chem. 34, 1819 (2013)

    Article  Google Scholar 

  35. BAND2017, SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam, The Netherlands), http://www.scm.com

  36. W. Schafer, M. Wegener, Atomic Structure Calculations (Springer, Berlin, 1963)

  37. G. Lehmann, M. Taut, Phys. Status Solidi B 54, 469 (1972)

    Article  ADS  Google Scholar 

  38. G. Wiesenekker, G. te Velde, E.J. Baerends, J. Phys. C: Solid State. Phys. 21, 4263 (1988)

    Article  ADS  Google Scholar 

  39. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)

    Article  ADS  Google Scholar 

  40. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  41. P. Haas, F. Tran, P. Blaha, K. Schwarz, Phys. Rev. B 83, 205117 (2011)

    Article  ADS  Google Scholar 

  42. U.S. Whang, E.T. Arakawa, T.A. Callcott, Phys. Rev. B 6, 2109 (1972)

    Article  ADS  Google Scholar 

  43. F. Zahariev, S.S. Leang, M.S. Gordon, J. Chem. Phys. 138, 244108 (2013)

    Article  ADS  Google Scholar 

  44. A. vom Felde, J. Sprösser-Prou, J. Fink, Phys. Rev. B 40, 10181 (1989)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility, Toulouse, France

    R. Ferradás & J. A. Berger

  2. Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility, Toulouse, France

    Pina Romaniello

Authors
  1. R. Ferradás
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. J. A. Berger
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Pina Romaniello
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Pina Romaniello.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ferradás, R., Berger, J.A. & Romaniello, P. Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs. Eur. Phys. J. B 91, 119 (2018). https://doi.org/10.1140/epjb/e2018-90122-9

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2018-90122-9

Search

Navigation