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HL: Fachverband Halbleiterphysik

HL 69: Focussed Session: Oxide Semiconductors for Device and Energy Applications 1

HL 69.8: Talk

Thursday, March 10, 2016, 12:45–13:00, H11

Vibrational spectra, Raman and IR properties of Copper-Oxide Phases from first principles — •Marcel Giar, Markus Heinemann, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-University, D-35392 Giessen, Germany

Vibrational properties of the three copper oxide phases Cu₂O, Cu₄O₃, and CuO are derived from DFT calculations. Phonon dispersions including non-analytical contributions to the dynamical matrix in the limit q → 0 are presented as well as derived quantities such as acoustic phonon group velocities and thermodynamics. We further examine Raman and IR properties and their behavior under uniform external pressure. The frequency dependence of the Raman susceptibility and resulting changes in the Raman scattering intensities are also assessed.