Berlin 2015 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 37: Focussed Session: Oxide semiconductors II (joint session with HL)

DS 37.8: Vortrag

Donnerstag, 19. März 2015, 17:30–17:45, H 2032

Lattice dynamics of Copper-Oxide phases from ab initio calculations — •Marcel Giar, Thomas Sander, Markus Heinemann, Christian T. Reindl, Bianca Eifert, Peter J. Klar, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-University, D-35392 Giessen, Germany

Lattice dynamic properties the three copper oxide phases Cu₂O, Cu₄O₃, and CuO are investigated employing DFT calculations using the VASP code. Phonon bandstructure and density of states for all three phases are derived from a supercell small displacement method. The splitting of the LO and TO modes at the Γ point is obtained by properly taking into account the non–analytical contributions to the dynamical matrix in the limit q → 0. We also examine Raman properties by calculating Raman susceptibilities and derived Raman spectra. Special attention is paid to the role of defects such as simple Cu vacancies (V_Cu) and Cu split vacancies (V_Cu^Split) in the Raman spectrum of Cu₂O.[1] Further, we present calculations on the low–frequency dielectric tensor from which also IR data can be derived.

T. Sander, C. T. Reindl, M. Giar, B. Eifert, M. Heinemann, C. Heiliger, and P. J. Klar, Phys. Rev. B 90, 045203 (2014)