[Wien] consistency in Ueff values

saurabh samant saurabhsamant9 at gmail.com
Fri Sep 18 12:22:36 CEST 2015


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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