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TT: Fachverband Tiefe Temperaturen

TT 22: Focused Session: Frontiers of Electronic Structure Theory 2 (jointly with HL and O)

TT 22.3: Talk

Monday, March 11, 2013, 16:30–16:45, H36

First-principles IXS spectra for TiO₂ and HfO₂ — •Linda Hung and Francesco Sottile — Ecole Polytechnique, Palaiseau, France

Using time-dependent DFT and many-body perturbation theory, we determine the inelastic x-ray scattering (IXS) spectra for bulk TiO₂ and HfO₂. Excitations from valence and semi-core states are modeled, corresponding to transition energies up to 60 eV. By varying momentum transfer, plasmon dispersion can be observed. We characterize differences in the spectra for the rutile, anatase, and brookite polymorphs of TiO₂, as well as the cubic, tetragonal, and orthogonal polymorphs of HfO₂. These spectra are also Fourier transformed, allowing us to image the real-time and real-space electron density response to external perturbations.