Hybrid cluster-expansion and density-functionaltheory approach for optical absorption in TiO2

O. Vänskä, M. P. Ljungberg, P. Springer, D. Sánchez-Portal, M. Kira, Stephan W Koch

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix elements obtained from ab initio calculations are used as an input to the microscopic many-body theory of the excitonic optical response. To demonstrate the hybrid approach for a nontrivial semiconductor system, the near-bandgap excitonic optical absorption of rutile TiO2 is computed. Comparison with experiments yields strong evidence that the observed near-bandgap features are due to a dipole-forbidden but quadrupole-allowed 1s exciton state.

Original languageEnglish (US)
Pages (from-to)C123-C136
JournalJournal of the Optical Society of America B: Optical Physics
Volume33
Issue number7
DOIs
StatePublished - Jul 1 2016
Externally publishedYes

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optical absorption
quadrupoles
dipoles
expansion
rutile
excitons
matrices

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Atomic and Molecular Physics, and Optics

Cite this

Hybrid cluster-expansion and density-functionaltheory approach for optical absorption in TiO2 . / Vänskä, O.; Ljungberg, M. P.; Springer, P.; Sánchez-Portal, D.; Kira, M.; Koch, Stephan W.

In: Journal of the Optical Society of America B: Optical Physics, Vol. 33, No. 7, 01.07.2016, p. C123-C136.

Research output: Contribution to journalArticle

Vänskä, O. ; Ljungberg, M. P. ; Springer, P. ; Sánchez-Portal, D. ; Kira, M. ; Koch, Stephan W. / Hybrid cluster-expansion and density-functionaltheory approach for optical absorption in TiO2 In: Journal of the Optical Society of America B: Optical Physics. 2016 ; Vol. 33, No. 7. pp. C123-C136.
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