Ab initio many-body calculation of excitons in solid Ne and Ar

S. Galamić-Mulaomerović and C. H. Patterson
Phys. Rev. B 72, 035127 – Published 18 July 2005

Abstract

Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation. Exciton states were calculated by diagonalizing an exciton Hamiltonian, derived from the particle-hole Green function, whose equation of motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to principal quantum number n=5 for Ne and n=3 for Ar were obtained. Binding energies and longitudinal-transverse splittings of n=1 excitons are in excellent agreement with experiment. Plots of correlated electron-hole wave functions show that the electron-hole complex is delocalized over approximately 7a.u. in solid Ar.

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  • Received 4 January 2005

DOI:https://doi.org/10.1103/PhysRevB.72.035127

©2005 American Physical Society

Authors & Affiliations

S. Galamić-Mulaomerović and C. H. Patterson

  • Department of Physics and Centre for Scientific Computation, University of Dublin, Trinity College, Dublin 2, Ireland

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Issue

Vol. 72, Iss. 3 — 15 July 2005

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