Mo is a 4d element and its electrons are much more delocalized than 3d. This gives then a fairly small U and a "large" bandwidth, so that common wisdom would be: no U (or at best a very small one).
Of course, details depend also on the type of compound, i.e. Mo-NN distances, coordonation, stoichiometry, .... and the first thing is always to make a GGA calculation and check the (partial) DOS and band structure. If the Mo-derived bands are broad and mixed with Si, ---> no U; if they are flat and reasonably seperated, --> maybe a small U. Am 03.03.2015 um 23:43 schrieb Laurence Marks:
Has anyone looked in to this. I cannot find any obvious references -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu <http://www.numis.northwestern.edu> Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
