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HL: Fachverband Halbleiterphysik

HL 21: Poster IB (Oxide semiconductors; II-VI and group IV semiconductors; Nanotubes and Buckyballs)

HL 21.5: Poster

Monday, March 16, 2015, 15:00–20:00, Poster B

Ab initio Raman Spectra of Zr_1−xCe_xO₂ and of Ceria with oxygen vacancies — •Michael Bachmann and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

Although the phase diagram of Zr_1−xCe_xO₂ has been investigated a while ago with Raman spectroscopy [1] it is still not fully understood. We perform DFT supercell calculations of Zr_1−xCe_xO₂ for different phases. For each concentration we average over a number of supercells with different configurations. We present the concentration dependence of the lattice constants, the band gaps, and the Raman spectra. All quantities are obtained by thermodynamic and statistic weighting. Furthermore, we use a supercell approach to calculate the Raman spectra of ceria with oxygen vacancies as a function of the oxygen vacancy concentration.
Yashima et al. J.Am. Ceram. Soc. 77 1067 (1994)