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

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Potassium-doped barium bismuth oxide ($Ba_{1-x} K_x Bi O_3$), is a famous high temperature superconductor, discovered in the late 1980s~\cite{Sleight_1975, Cava_1988}. Its parent compound, BaBiO$_3$, has a distorted perovskite structure, with a band gap of $\sim 0.2$~eV~\cite{Sleight_1975}. Doping the material, with K for example, suppresses the structural distortions and makes the material superconducting, with a transition temperature of nearly 30~K at optimal doping. DFT does not describe the insulating character of the parent compound. Additionally, DFT estimates of the electron phonon coupling $\lambda$ within Migdal-Eliasberg theory give a value of 0.34 in the doped compound, too small to account for its superconductivity~\cite{Meregalli_1998}.  We examined Examining  the effect of correlations and correlations, we  found that $\lambda$ is substantially enhanced relative to its DFT estimate to a value of  nearly $1.0$, and that this enhancement is responsible for superconductivity in doped BaBiO$_3$~\cite{Yin_2013}. We argued argue  that correlations similarly enhance the electron phonon coupling in other materials proximate to an insulating state, accounting for superconductivity in systems such as HfNCl, borocarbides and buckminsterfullerenes. For these materials the most important type of correlation that needs to be treated is the static (in the solid state physicist convention) correlations. Hence a GW, or a hybrid DFT calculation is enough to correct the electronic structure of this material. After these calculations are done, one is left with a strongly coupled electron phonon system (after the static corrections to the Kohn Sham potential $\lambda \sim ~  1$). This coupling induces a large dynamical self energy, which accounts for the anomalous optical properties of this system~\cite{Nourafkan_2012} at relatively low energies ( less than 1 ev). Following M. Norman's cited above, we searched for other materials in that class. Materials whose parent compound would be strongly mixed valent and where the electron phonon coupling would be understimated by LDA, so that they would be candidates to be another " other high temperature superconductor".  

\emph{Electronic structure}. In this material static correlations are very important, they thus require GW or hybrid DFT to make correct predictions (for example, the large electron phonon coupling and the tendency to valence disproportionation) and its a case that LDA is not a good guide to the electronic strucure.Identification of the level and the nature of the correlations is thus very important for a successful material design problem.  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 hexothermic ( I THIN THIS IS NECESSARY BUT NOT SUFFICIENT CONDITION AND THAT ONE SHOULD DRAW COLOR MAPS INDICATING WHERE NEW COMPOUNDS LIE).  \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 with algorithms such as genetic algorithms or xxxx mentioned in section yyy.  \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 hexothermic ( I THIN THIS IS NECESSARY BUT NOT SUFFICIENT CONDITION AND THAT ONE SHOULD DRAW COLOR MAPS INDICATING WHERE NEW COMPOUNDS LIE ).