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Chuck-Hou Yee edited bacoso.tex
over 7 years ago
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Motivated by these ideas and the observation of a pressure-tuned metal-insulator transition, there was an experimental effort to apply chemical pressure via substitution of the large sulfur ion by the smaller oxygen ion in BaCoS$_2$ to form BaCoSO. The fully-substituted end member BaCoO$_2$ was already known.
In order to determine the electronic structure, We have performed both DFT and DFT+DMFT calculations for BaCoSO. The orbitally-resolved densities of state are plotted in Fig.~\ref{fig:bacoso-dos}. From DFT, we
needed find a $d$-metal where the
crystal structure density at the Fermi level is composed mainly of the Co $3d$ states. As expected, these states hybridize moderately with the oxygen and sulfur $p$ states, which are located XXXeV below the Fermi level.
With a more realistic treatment of correlations, we find that BaCoSO is an insulator of the
material. Mott-Hubbard type, since the gap is between the upper and lower Hubbard bands originating form the Co $d$ states. [Discuss crystal field levels arising from tetrahedral geometry]
\emph{Structure prediction} -- It has been commonly assumed that LDA/GGA is sufficient for structure prediction [citation?]. Whereas comparisons between compounds with differing compositions certainly require the corrections detailed above, it is assumed that the systematic errors in LDA/GGA energies should cancel for differing structures of a *single* given composition. We argue this is not the case. In fact, correlations are important for comparison of energetics among structures for a single composition.