hi, in a recent paper on LiMnO2 (doi:10.10.1016/j.jallcom.2008.06.123) the authors claim that U for Mn is between 4-5 eV. in their own work they varied it from 3-6 eV and finally settled for 4.5 e.V U is calculated using a supercell approach...... s.auluck
> > Dear Mansoureh > > I have not got U for this system ,So I want to caculate it .Can you > give some advice and examples ? Thank you ! > > > > > > > Dear Wang > have you got U for this system?or do you want to calculate it? > Mansoureh > >> >> Dear pwscf users >> >> I want to do some LDA+U caculations of Mn adoped ZnO, but I don't >> know >> how to set >> >> the parameter of Hubbard_U(I) , *Does anyone know the Hubbard U >> parameter >> of ZnO and Mn ?* >> * * >> *Any help will be greatly appreciated.* >> ** >> >> Sincerely. >> >> Wang >> ** >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ....................................................................... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:sauluck at iitk.ac.in ...............................................:sauluck at gmail.com http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ....................................................................... ~
