Ab initio calculation of optical properties with excitonic effects in wurtzite InxGa1-xN and InxAl1-xN alloys

Luiz Cláudio De Carvalho, André Schleife, Jürgen Furthmüller, Friedhelm Bechstedt

Research output: Contribution to journalArticlepeer-review


By combining modern many-body approaches with a cluster expansion scheme, frequency-dependent dielectric functions including excitonic and local-field effects are computed for wurtzitic group-III nitride alloys with varying composition x. The quasiparticle electronic structure required to construct the quasielectron-quasihole pair Hamiltonian for each cluster is approximated using a LDA+U+Δ approach. Two different cluster statistics are employed to perform configurational averages for the frequency-dependent complex dielectric functions. Comparing the resulting composition dependence of peak positions and intensities to experimental data allows conclusions regarding the distribution of the group-III cations in the alloys.

Original languageEnglish (US)
Article number195211
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - May 31 2013
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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