Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators

TitleEfficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators
Publication TypePalaiseau Article
Acknowledgements

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Author Address

Sottile, F (Reprint Author), European Theoret Spectroscopy Facility, F-91128 Palaiseau, France. {[}Sottile, Francesco; Marsili, Margherita; Olevano, Valerio; Reining, Lucia] European Theoret Spectroscopy Facility, F-91128 Palaiseau, France. {[}Sottile, Francesco; Marsili, Margherita; Reining, Lucia] Ecole Polytech, CNRS, CEA, DSM, F-91128 Palaiseau, France. {[}Sottile, Francesco; Marsili, Margherita; Reining, Lucia] Ecole Polytech, UMR 7642, Solides Irradies Lab, F-91128 Palaiseau, France. {[}Marsili, Margherita] Univ Roma Tor Vergata, INFM, CNR, CNISM, I-00173 Rome, Italy. {[}Marsili, Margherita] Univ Roma Tor Vergata, Dept Fis, I-00173 Rome, Italy. {[}Olevano, Valerio] LEPES, F-38042 Grenoble, France.

DOI10.1103/PhysRevB.76.161103
Sottile, F, Marsili, M, Olevano, V, Reining, L
Year of Publication2007
JournalPhys. Rev. B
Volume76
URLhttp://dx.doi.org/10.1103/PhysRevB.76.161103
Keywordspaper
Abstract

We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of many-body perturbation theory; (ii) time-dependent density-functional theory using a recently developed kernel that was derived from the Bethe-Salpeter equation; and (iii) a mapping scheme that we propose in the present work and that allows one to derive different parameter-free approximations to (ii). We show that all methods reproduce the series of bound excitons in the gap of solid argon, as well as continuum excitons in semiconductors. This is even true for the simplest static approximation, which allows us to reformulate the equations in a way such that the scaling of the calculations with the number of atoms equals the one of the random phase approximation.

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