SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)

W. G. Schmidt (), J. L. Fattebert, J. Bernholc and F. Bechstedt
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W. G. Schmidt: Department of Physics, North Carolina State University, Raleigh, NC 27695-8202, USA
J. L. Fattebert: Department of Physics, North Carolina State University, Raleigh, NC 27695-8202, USA
J. Bernholc: Department of Physics, North Carolina State University, Raleigh, NC 27695-8202, USA
F. Bechstedt: Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

Surface Review and Letters (SRL), 1999, vol. 06, issue 06, 1159-1165

Abstract: We calculate the reflectance anisotropy for GaP(001)(2×4) surfaces using a real-space multigrid method andab initiopseudopotentials. Our results obtained within DFT-LDA show good qualitative agreement with recent experiments. This holds in particular for the stoichiometric trends. A strong negative anisotropy at low photon energies is linked to the formation of Ga–Ga bonds along the [110] direction. There are discrepancies, however, with respect to the line shape and the energetic positions of characteristic peaks. Substantial improvement is achieved by using a numerically efficient GW approach with approximations for local-field effects and dynamical screening. We find that the spectral features related to transitions between surface perturbed bulk wave functions are more strongly affected by self-energy corrections than anisotropies directly linked to surface electronic states.

Date: 1999
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DOI: 10.1142/S0218625X99001281

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