Dresden 2014 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 107: Poster: Emerging oxide semiconductors / Oxides other than ZnO and its relatives

HL 107.7: Poster

Donnerstag, 3. April 2014, 17:00–20:00, P1

Ab initio investigations of Zr_1−xCe_xO₂ — •Michael Bachmann and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

The phase diagram of Zr_1−xCe_xO₂ has been investigated with Raman spectroscopy [1] but is still yet not fully understood. We perform DFT supercell calculations of Zr_1−xCe_xO₂ for the different phases with different cerium concentrations. For each concentration we calculate supercells with different configurations. We present concentration dependent lattice constants, bandgaps and Raman spectra. All quantities are obtained by thermodynamic and statistic weighting.
Yashima et al. J.Am. Ceram. Soc. 77 1067 (1994)