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Chuck-Hou Yee edited tlcscl3.tex
over 7 years ago
Commit id: 66794c17f3bf467cda75a59a5afd3a7c8667a803
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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 ?