Large crystal local-field effects in the dynamical structure factor of rutile TiO2

I. G. Gurtubay; Wei Ku; J. M. Pitarke; A. G. Eguiluz; B. C. Larson; J. Tischler; P. Zschack

doi:10.1103/PhysRevB.70.201201

Large crystal local-field effects in the dynamical structure factor of rutile TiO2

Materials Science 2009-11-10 v1

Authors: I. G. Gurtubay , Wei Ku , J. M. Pitarke , A. G. Eguiluz , B. C. Larson , J. Tischler , P. Zschack

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Abstract

We present ab initio time-dependent-density-functional calculations and non-resonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our calculations are in good agreement with experiment and prove the presence of large crystal local-field effects below the Ti M-edge, which yield a sharp loss peak at 14 eV whose intensity features a remarkable non-monotonic dependence on the wave vector. These effects, which impact the excitation spectra in the oxide more dramatically than in transition metals, provide a signature of the underlying electronic structure.

Keywords

dynamical structure factor local-field effect rutile TiO2 time-dependent DFT inelastic X-ray scattering

Cite

@article{arxiv.cond-mat/0409764,
  title  = {Large crystal local-field effects in the dynamical structure factor of rutile TiO2},
  author = {I. G. Gurtubay and Wei Ku and J. M. Pitarke and A. G. Eguiluz and B. C. Larson and J. Tischler and P. Zschack},
  journal= {arXiv preprint arXiv:cond-mat/0409764},
  year   = {2009}
}

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Accepted in Phys. Rev. B Rapid Communications

Large crystal local-field effects in the dynamical structure factor of rutile TiO2

Abstract

Keywords

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