SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)
- 1 December 1999
- journal article
- Published by World Scientific Pub Co Pte Ltd in Surface Review and Letters
- Vol. 6 (6), 1159-1165
- https://doi.org/10.1142/s0218625x99001281
Abstract
We calculate the reflectance anisotropy for GaP(001)(2×4) surfaces using a real-space multigrid method and ab initio pseudopotentials. 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.Keywords
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