dear samant I guess in such cases a case history of your system in consideration is going to be immensely useful before arriving at any reasonable conclusion from the calculated and compared results of Ueff. On 18-Sep-2015 5:41 pm, "Laurence Marks" <laurence.ma...@gmail.com> wrote:
> Is it appropriate to consider how fast people walk in, for instance, > Moscow and Beirut and based upon this decide who is healthier? > > As a PhD student should you really be asking this type of question on a > list? The answer is quite obvious! > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Sep 18, 2015 05:23, "saurabh samant" <saurabhsama...@gmail.com> wrote: > >> Dear WIEN2k users, >> >> In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta >> Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and >> 0.7 respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H. >> Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem. Mater., >> dx.doi.org/10.1021/cm401938f" Ueff for Co and Cr is 3.5 eV and 2.5 eV >> for compound CoCr2S4. Ueff values are different for the Cr ion in >> FeCr2S4 and CoCr2S4 in the two papers. As the band gap depend on the Ueff >> values, >> is it correct to directly compare the DoS obtained for these compounds. >> >> Thanking you, >> S. Samant >> Ph.D. student >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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