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

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

2004-09-30

arxiv.org/abs/cond-mat/0409764v1

Phys. Rev. B 70, 201201(R) (2004)

Physics

Condensed Matter

Materials Science

Accepted in Phys. Rev. B Rapid Communications

Scientific paper

10.1103/PhysRevB.70.201201

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.

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