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Chuck-Hou Yee edited bacoso.tex
over 7 years ago
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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 find a $d$-metal where the 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 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]
[Also give precise parameters for U, J, double-counting, temperature, etc. etc.]
\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.