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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
