2004/09/30 by I. G. Gurtubay, Idoia G. Gurtubay, Wei Ku +6 · 18 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Chemistry #Computer science #Condensed matter physics #Crystal (programming language) #Crystal structure #Crystallography #Electronic and Structural Properties of Oxides #Electronic structure #Excitation #Field (mathematics) #Magnetic and transport properties of perovskites and related materials #Materials science #Mathematics #Physics #Quantum mechanics #Rutile #Scattering #Structure factor #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.70.201201
published in Physical Review B 70(20) (American Physical Society) · Accepted in Phys. Rev. B Rapid Communications
arxiv created 2004/09/30 · openalex publication_date 2004/11/02 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present ab initio time-dependent density-functional calculations and nonresonant 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 nonmonotonic 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.