Dear Hong and Laurence,
Thank you very much for your valuable suggestions.
Regards,
Uday
> Dear Uday,
> For the 4f orbitals of lanthanide ions, the value of U in the range of 5
> - 7 eV should be quite reasonable. In particular, for Ce, I did some
> constrained DFT calculations in WIEN2k some t
Some suggestions:
a) Use "literature" values from others. Of course, if the other papers
were wrong then so are your results.
b) Use the method in
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf -- not so
easy!
c) Use a reference, either thermodynamic data for the heat of
formation of com
Dear Uday,
For the 4f orbitals of lanthanide ions, the value of U in the range of 5
- 7 eV should be quite reasonable. In particular, for Ce, I did some
constrained DFT calculations in WIEN2k some time ago, and I got Ueff =
U-J ~ 6.2 eV. But this value can not be taken too serious since it
dep
Dear Wien2k users and Prof. Blaha,
I am working on a "Ce" based magnetic system. I tried to do LSDA+U with
different values of U from 0 to 6 eV for Ce-4f sate. U=0 eV gives the
minimum energy and total energy for the system increases as we increase U
value. Also the DOS for Ce-4f keeps on shifting
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I wish to compute the band structures of DyAl2 and Dy0.8Er0.2Al2 within
LSDA+U approximation. Can any one please tell me how to decide the U and
J parameters for Dy and Er? Is any value in between 5-8 eV is alright for U.
You might have a look at http://dx.doi.org/10.1103/PhysRevB.74.014409 ,
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