Ab-initio calculation of the optical properties of surfaces

TitleAb-initio calculation of the optical properties of surfaces
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Onida, G (Reprint Author), Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, Via Ric Sci, I-00133 Rome, Italy. Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00133 Rome, Italy. Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany. Ecole Polytech, Solides Irradies Lab, CEREM, CEA,CNRS,URA 1380, F-91128 Palaiseau, France.

Onida, G, Del Sole, R, Palummo, M, Pulci, O, Reining, L
Year of Publication1998
JournalPhys. Stat. Sol. A
Volume170
Keywordspaper
Abstract

The recent development of computational methods using very large plane-wave basis sets, together with the large increase in computer performance, have now made it possible to compute the optical properties of real surfaces within a parameter-free approach. In this work, we describe a scheme for such a calculation, based on the state-of-the-art techniques for the computation of the ground and excited electronic states. We outline the advantages and the drawbacks related to the introduction of various approximation schemes, as well as the role of the most important convergence parameters. We present examples and applications to GaAs(110) and Si(100) surfaces, comparing the results with those of previous calculations, both semi-empirical and ab-initio, and with experimental data.

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