TY - JOUR
KW - paper
AU - G Onida
AU - Rodolfo Del Sole
AU - Maurizia Palummo
AU - Olivia Pulci
AU - Lucia Reining
AB - 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.
BT - Phys. Stat. Sol. A
CY - MUHLENSTRASSE 33-34, D-13187 BERLIN, GERMANY
DA - DEC 16
M1 - 2
N1 - 5th Epioptics Workshop, ERICE, ITALY, JUN 17-22, 1998
N2 - 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.
PB - Ettore Majorana Fdn; Ctr Sci Culture
PP - MUHLENSTRASSE 33-34, D-13187 BERLIN, GERMANY
PY - 1998
SP - 365
EP - 375
T2 - Phys. Stat. Sol. A
TI - Ab-initio calculation of the optical properties of surfaces
VL - 170
ER -