[Wien] A basic question regarding using GGA+U approach

[shamik chakrabarti]

Dear All,
            Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!

For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration
gives voltage very well matched with experiment & hence we can say that the
approach is right.

On a similar note, as I have applied U for B in ABS2 if we put U on B
(which is a metal), both the reactant & product contain U applied to B in
the reaction  ABS2 + A =2A2S +B, whether the approach would lead to a good
approximation for prediction of voltage for novel materials?

Again, I am not sure about using U for metal B!

Looking forward to your replies,
 with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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