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

[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, 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
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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