Chuck-Hou Yee edited tlcscl3.tex  over 7 years ago

Commit id: 1bfdb161b71360c3893e74e632e340f1987a8dfa

deletions | additions      

       

\emph{Structural prediction} The structural design proceeded by analogy with BaBiO$_3$ and the local stability was checked by computing phonon modes with LDA. However experiments revealed another allotropes. It would be interesting to see if these would show up in more general searches as detailed in the Section~\ref{sec:bacoso}.  \emph{Global stability} The parent compound was succesfully synthesized, and the prediction realized, because it is likely that its total energy lied well below the the convex hull. The indications come from the energetics of a few reaction pathways were computed and they turned out to be exothermic.  Attempts to dope this material were carried out but were unsuccessful. The full solid state solution replacing Tl by Hg for example was studied in Ref.~\cite{Retuerto_2013} however the material remains insulating. This deserves more careful investigation to see if it is the result of phonon induced self localization or disorder.