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

Author

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  • R. Ferradás

    (Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility)

  • J. A. Berger

    (Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility)

  • Pina Romaniello

    (Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility)

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.

Suggested Citation

  • R. Ferradás & J. A. Berger & Pina Romaniello, 2018. "Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(6), pages 1-9, June.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-90122-9
    DOI: 10.1140/epjb/e2018-90122-9
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