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.

Ab-initio calculation of the optical properties of surfaces / G. Onida, R. Del Sole, M. Palummo, O. Pulci, L. Reining. - In: PHYSICA STATUS SOLIDI. A, APPLICATIONS AND MATERIALS SCIENCE. - ISSN 1862-6300. - 170:2(1998), pp. 365-375.

Ab-initio calculation of the optical properties of surfaces

G. Onida
Primo
;
1998

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.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/186369
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