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Chuck-Hou Yee edited cuprates2b.tex
over 7 years ago
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anions less electronegative than Cu, as these anions would capture dopants
intended for the superconducting plane, producing additional Fermi surfaces.
\emph{Global stability} -- We construct the convex hull by computing the energies of all known compounds in the Hg-Ca-Cu-S-O system, which would produce a 4-dimensional tetrahedron. Realistic synthesis is performed in an oxygen environment parameterized by the chemical potential $\mu(\text{O}_2)$. We find that for all values of $\mu(\text{O}_2)$, HCSCO is unstable, so we pick the value for which the compound is closest to the convex hull and plot the results in Fig.~\ref{fig:hcsco-hull}.
Outcome : proposed compound with more confidence.
Discuss the notion of confidence.
Accuracy of LDA. Metastable structures do exist. One cuprates are above the hull.