[Wien] Wisdom on treating CrN+ oxides

[Laurence Marks]

Does anyone have any wisdom on how to handle for thermodynamics different
chromium oxides (with dopants)? At the LDA+U level it is a mess as the U
for Cr2O3 is large but that for CrO2 is small according to the literature,
about a factor of 10 difference. I am not sure that any hybrid can handle
this. In addition to Cr3+ and Cr4+ I am interested in Cr2+ oxides (obscure
rocksalt chromous oxide reported in the 19th century) -- the chromous state
exists in for instance CrCl2, although there may be Cr-Cr bonding and other
uncertainties.

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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