We have been trying to reproduce the valence charges for Fe3O4 reported in the literature. Electronic density of states and magnetizations are fine but the problem is with the valence charges.
We are using PAW, GGA+U, the default Wigner-Seitz and LORBIT=11. The charges we are obtaining for Fe and O are very close to 7.0 and 5.0 respectively and the reported ones are of the order of 5.5 for Fe... is there anything we are missing for this calculation?
If a Bader calculation is performed, very similar results are obtained as the ones
obtained in the Vasp output.
Thanks in advance!!!
Fe3O4 valence charges
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ahromero
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Fe3O4 valence charges
Last edited by ahromero on Mon Oct 08, 2007 3:07 pm, edited 1 time in total.
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Prof. Aldo Humberto Romero
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Prof. Aldo Humberto Romero
CINVESTAV-QUERETARO
Libramiento Norponiente No 2000
Real de Juriquilla
76230 Queretaro, Qro, Mexico
email: aromero@qro.cinvestav.mx
Phone: (52)-442-441 4909
Fax: (52) 442 441 4938
www: www.qro.cinvestav.mx/~aromero
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admin
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Fe3O4 valence charges
concerning the local charges as given by VASP: please have a look at the discussion of local quantities (moments, charges,..) in this forum.
Last edited by admin on Wed Oct 10, 2007 7:35 am, edited 1 time in total.