Chuck-Hou Yee edited untitled.tex  almost 8 years ago

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Test article. \title{Correlated Materials Design}  \begin{abstract}  [WRITE ME]  \end{abstract}  \section{Introduction}  \begin{itemize}  \item define the material design challenge  \item say that in weakly correlated systems it has been fulfilled within DFT. Can mention Zunger’s Heussler compound.  \item define strongly correlated materials  \item they do interesting things and pose special challenges for the material,  and we want to summarize outsanding problems in this area and possible  directions to overcome them.  \end{itemize}  Material Design in more detail:  a) Structure to Property [ compute Gaps, Tc’s etc.]  b) Composition to Structure  c) Ingredients to Composition  Correlated materials still looking for qualitative ideas, heuristics,. quote Mike Norman.  In correlated materials one does bits and pieces.  Importance of doing this in conjunction with experiments ( given the primitive stage of the theory )  \section{Exhibits}:  1) TlCsCl3  Qualitive idea. Immidate BaBiO3 in a different region of periodic table using other elements that disproportionate. Correlations enhance electron phonon coupling.  a) Parent compound . Gap, requires GW. ( LDA fails ) .  b) Checked some Local stability . compute phonos  [ global stability not done ]  c) reaction path as a slice of a convex hull  Outcome new material, undopable. Is it realted to the large heat of formation ? self localization – disorder ?  2) Cuprates Chuck 101. EPL.  Qualitative Idea. Reducing the charge transfer gap, increase Tc in cuprate like structures.  a) DMFT to compute gap.  b) Local checks. In plane rotations. No global structural optmiziation.  c) Check some slices using reactions.  More work shows that that slices give a different picture.  Outcome : do any of these materials exist ?  3) Cuprates .Chuck 103. Hg .  Revisisted with a and b done very well.  Outcome : proposed compound with more confidence.  Jury is out.  Discuss the notion of confidence.  Accuracy of LDA. Metastable structures do exist. One cuprates are above the hull.  4) BaCoSo.  Illustrates the need for Ran’s reshuffling.  Illustrates the need for U.  Outcome, a material that was found slightly earlier experimentally.  \section{Outlook}  Uncertainties in U and double counting.  Need for user friendly codes.  %% \begin{figure}  %% \includegraphics[width=\columnwidth]{}  %% \caption{}  %% \label{fig:contour}  %% \end{figure}  \section{Acknowledgements}  %% \bibliography{corr-mat-design}  \end{document}