Long-range behavior and frequency dependence of exchange-correlation kernels in solids

Rodolfo Del Sole, Giovanni Adragna, Valerio Olevano, and Lucia Reining
Phys. Rev. B 67, 045207 – Published 31 January 2003
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Abstract

We define an effective exchange-correlation kernel fxceff which allows us to obtain correct absorption and energy loss spectra starting from an electronic structure obtained within some given approximation. We consider, in particular, the Kohn Sham electronic structure calculated in the local-density approximation and that obtained from a quasiparticle calculation. We show that in both cases the main feature able to account for the experimental spectra is a sizable, complex, and frequency- and material-dependent long-range contribution to fxceff. We write, in terms of this contribution, an expression for the macroscopic dielectric function which is a generalization of the well-known contact-exciton approximation. Accurate absorption (for silicon and diamond) and electron energy loss (for silicon) spectra are obtained.

  • Received 15 November 2002

DOI:https://doi.org/10.1103/PhysRevB.67.045207

©2003 American Physical Society

Authors & Affiliations

Rodolfo Del Sole and Giovanni Adragna

  • Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica dell’Università di Roma Tor Vergata, Via della Ricerca Scientifica, I-00133 Roma, Italy

Valerio Olevano and Lucia Reining

  • Laboratoire des Solides Irradiés UMR 7642, CNRS-CEA/DSM, École Polytechnique, F-91128 Palaiseau, France

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Issue

Vol. 67, Iss. 4 — 15 January 2003

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