Dear Hedge, I did the calculation for a single cell with the path in the cited paper (G-X-R-Z-G-M-A-Z as in Lanmann et al., JPCM 24, 195503 (2012)). The obtained results are very similar.
Nevertheless, my doubt is still here: it is ok to use a path for a Brillouin zone according to one crystal symmetry into the same system but with another symmetry? Remembering: the path used in that paper is for a simple tetragonal symmetry whereas the anatase TiO2 symetry is body-central (type 2) tetragonal. []'s, @mps On Wed, Jun 19, 2013 at 11:16 AM, I. Camps <[email protected]> wrote: > Dear Hegde, > > Thank you very much for your suggestion. > > I will try to describe the problem: > > - The crystal structure of anatase TiO2 used in the paper you cite is the > same one I used in my calculations. This structure is body-centered > tetragonal (BCT, tI12) type 2 (c>a) with spacial group 141 (cif attached) > > - Some of the symmetry points used in the paper for the k-path did not > exist for the structure symmetry. I used two references to check this: > 1- the Bilbao server: http://www.cryst.ehu.es/cryst/get_kvec.html were > you use the spatial group as input (file: f4ommmIs.jpg) > 2- the paper http://dx.doi.org/10.1016/j. <http://goog_2139523901> > commatsci.2010.05.010 were you look for the Brillouin zone and suggested > k-path depending on the crystal symmetry (file: BCT2.PNG). (Wiki link: > http://en.wikipedia.org/wiki/Brillouin_zone) > > If you take a look for the k-path used in the paper (G-X-R-Z-G-M-A-) and > compare with the reference above, you will realize that the k-path used > correspond to a simple tetragonal symmetry (file attached: TET.PNG). > > So a question arise: can I use a k-path from a different symmetry to > calculate the electronic bands? Even when I think that I can not, I will be > running my calculations for that k-path. > > Regards, > > Camps > > > > > On Wed, Jun 19, 2013 at 4:20 AM, Vinay Hegde <[email protected]>wrote: > >> Dear Camps, >> >> On 19 June 2013 00:04, I. Camps <[email protected]> wrote: >> > >> > My questions: >> > - Are my inputs ok to do this kind of calculations (i.e. k path, etc.)? >> > >> I would suggest that you use a k-path previously published for TiO2 >> anatase (for example, G-X-R-Z-G-M-A-Z as in Lanmann et al., JPCM 24, >> 195503 (2012)) to facilitate easy comparison of your calculated band >> structure with that already published. >> >> Please also keep in mind the folding of the supercell when you set up >> the calculations. >> >> Cheers, >> Hegde >> >> -- >> >> Vinay Ishwar Hegde >> Graduate Student >> Theoretical Sciences Unit (TSU) >> Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) >> Jakkur, Bangalore 560 064 >> Email: [email protected] >> Phone: +91-96639-92336 >> > >
