Re: [Wien] consistency in Ueff values

[Laurence Marks]

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"  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
>
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Re: [Wien] consistency in Ueff values

[sandeep]

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"  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"  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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