[Wien] Query regarding Hubbard U for Ti in TiO2

[shamik chakrabarti]

Dear Wien2k users,

                           I guess the answer may be that* ni and nj are
the occupancies of the d-electrons, however not the number of d-electron
itself*. *ni and nj are not zero for Ti+4 state in TiO2*. Is it so?

with regards,

On Fri, 19 Feb 2021 at 20:02, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


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