[Wien] PBE0 functional

[Anurag Chaudhry]

Hello,

I am new user of WIEN2K and have a question about the PBE0 functional.

I am interested in calculations of Europium doped compounds (Sr and Ba halides) where the Eu2+ is substituted on an isovalent Ba2+ or Sr2+ site.  A single dopant is embedded in a host matrix of about 50 atoms.  I would like to know how accurately can the functional describe the position of the Eu 4f electrons (7 4f electrons in Eu2+) in the bandgap specifically the valence band - 4f energy gap.  Any comments regarding experiences with Eu2+ will be very helpful.

I have just started to use the software (only 2 days back) it will help me very much if someone can tell how to do such a calculation.

thanks and regards,
Anurag



      
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