[Wien] LDA+U for reduced TiO2-x phases

[Yushan Wang]

hi, I just use the LDA + U for the TiO2, I find the calculated band gap is
very close the experimental result.
yushan

On Fri, 12 Nov 2004, L. D. Marks wrote:

> Has anyone looked at using LDA+U for reduced TiO2-x phases? If so, what
> are reasonable values?
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> mailto:L-marks at northwestern.edu
> http://www.numis.northwestern.edu
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