Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O

TitleAb initio calculation of the quasiparticle spectrum and excitonic effects in Li2O
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Albrecht, S (Reprint Author), ECOLE POLYTECH,CEREM,CEA,URA 1380 CNRS,LAB SOLIDES IRRADIES,F-91128 PALAISEAU,FRANCE. UNIV ROMA TOR VERGATA,DIPARTIMENTO FIS,IST NAZL FIS MAT,I-00133 ROME,ITALY.

Albrecht, S, Onida, G, Reining, L
Year of Publication1997
JournalPhys. Rev. B
Volume55
Keywordspaper
Abstract

We report an ab initio calculation of the binding energies and the nature of the excitonic states in the near-gap absorption spectrum of a real solid, Li2O. We calculate the ground-state properties using density-functional theory together with soft pseudopotentials. Applying Hedin's GW approximation for the self-energy corrections to the band structure, we determine the minimal gap about 1 eV above the measured absorption onset. Finally, we obtain agreement with experiment by solving an effective two-particle Schrodinger equation for the electron-hole pairs.

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