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

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\subsection{TlCsCl3}  Qualitive idea. Imitate BaBiO3 in a different region of periodic table using other elements that disproportionate. Correlations enhance electron phonon electron-phonon  coupling. \begin{itemize}  \item \emph{Electronic structure} --  Parent compound. Gap, requires GW. ( LDA fails ) . \item \emph{Structural prediction} -- Structural design by analogy with BaBiO$_3$.  Checked local stability: compute computed  phonons (global \emph{Global stability} -- Full global  stability check  not done)  \item done.  Reaction path as a slice of a convex hull\end{itemize}  Outcome: new material, undopable. Is it related to the large heat of formation? Self-localization – disorder ?