[Wien] 4f and LDA+U

[laurent.baudery]

Dear Wien-users,

I performed spin-polarized calculations on NdTiO3 compound and as excepted the fermi level  lies at the 4f states (due to the strong localisation). Thereafter, I performed spin-polarized LDA+U (Ueff=6.5 ev) calculations which split the 4f (up) states : the occupied states down by 3 ev below the Ef and empty states rises by about 5 ev above the Ef. I got two different values of Ef(up) and Ef(dn).

By applying Ueff=6.5 ev I expected a little split that will let the 4f occupied states at the top of the valence band (around the Ef).    
Can someone give me a comment about this ? Are also normal to have two different values of Ef (up and dn)?

Thank you in advance for your help
Laurent Baudery


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