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2000-04-06: $Ce_{58}M_{14}O_{137}(V_{O}^{\cdot \cdot })_{7}$ supercell calculation

GOAL

Larger supercell wrt 2000-04-03: everything else unchanged. To see if a smoother trend can be obtained.

Results

\begin{center} \begin{threeparttable} \begin{tabular}{lD{.}{.}{6}D{.}{.}{1}D{.}{... ...zation with \lq\lq {\tt {}space 1}'' \end{tablenotes}\end{threeparttable}\end{center}

\begin{center} \begin{threeparttable} \begin{tabular}{lD{.}{.}{6}D{.}{.}{6}D{.}{... ....414675 & 13.032029 & 1.262029 \\ \end{tabular}\end{threeparttable}\end{center}

The following compares current results with 2000-04-03 (smaller supercell):

\begin{center}\vbox{\input{2000-04-06-01.pslatex} }\end{center}

Looks better than 2000-04-03, but still the wrong trend!

The following compares current results with 2000-03-07: supercell vs mean field.

\begin{center}\vbox{\input{2000-04-06-02.pslatex} }\end{center}

Points referring to the same oxide are connected by the dashed line (the 2000-03-07 data set contains also a point for pure ceria, which is not present in 2000-04-06): looks like using the supercell method gives a lattice parameter sistematically longer than the mean field approach. Apart from this, it seems that a moderately good accord is found between the two different approaches.

Final $OH$ geometry

The starting $OH$ orientation was along the [111] crystallographic direction. This orientation did not change after relaxation in all cases.

Representative input files

Bulk optimization

See 2000-04-03

Defect calculation

See 2000-04-03

next up previous contents
Next: Bibliography Up: simulation in ceria-zirconia mixed Previous: 2000-04-03: supercell calculation