[Wien] Query regarding Hubbard U for Ti in TiO2

[shamik chakrabarti]

Dear Wien2k users,
                                I am interested in calculating the reaction
energy for the equation
                        2 TiO2 + H2 = Ti2O3 + H2O
In this case, I should use U for Ti in Ti2O3. However, in earlier research
works it has been given that the same U should also be used for Ti in TiO2.

My query is as Ti exists as +4 state in TiO2 why at all we need to use U
for it?

We know EU = U/2 SUM (ni, nj), however as ni & nj is zero for Ti in TiO2
why should we also need to use U for Ti in TIO2?

Waiting forward to your response. Thanks in advance.

with regards,

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