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Gabriel Kotliar edited tlcscl3.tex
over 7 years ago
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At this point in time, material design projects arise from qualitative ideas which are inpired in the chemistry of existing compounds. [ Should we say that in the future machine learning might give even more radical points of departure ? ].
$Ba_{1-x} K_x B iO_3$, is a famous high temperature superconductor, discovered in the later 80's.
[ \cite{Nourafkan_2012}[ REF SLEITHGT AND CAVA]. Its parent compound,
BaBiO3, has a distorted
perovskite structure, with a gap of the order of
0.7 eV band gap
...
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 $\lambda ~ 1$ ). This coupling induces a large
dynamical self energy, which accounts for the anomalous optical properties of this system
[ Nourafkan ]. \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".
This example illustrates several aspects of the general discussion of the previous sections and contains several useful lessons.\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{Electronic structure} -- Parent compound. Gap, requires GW. ( LDA fails ) .
\emph{Structural prediction}
-- The Structural design
proceeded by analogy with
BaBiO$_3$. Checked BaBiO$_3$ and the local
stability: computed phonons 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}
-- Full global stability check not done. Reaction path as a slice 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
convex hull 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 ).
Outcome: new material, undopable. Is it related 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 investitation to
see if it is the
large heat result of
formation? Self-localization – disorder ? phonon induced self localization or disorder.