Self-energy effects in the optical anisotropy of GaP(001)

W. G. Schmidt, J. L. Fattebert, J. Bernholc, F. Bechstedt

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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.

Original languageEnglish
Pages (from-to)1159-1165
Number of pages7
JournalSurface Review and Letters
Volume6
Issue number6
DOIs
StatePublished - Dec 1999
Externally publishedYes

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