[Wien] Mo+Si, is a U needed ?

2015-03-03 Thread 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 Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what

Re: [Wien] Mo+Si, is a U needed ?

2015-03-03 Thread Peter Blaha
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,