All Hf-Au pseudopotentials implemented by VASP include only 5d and 6s in valence and treat 4f as core. Is it becasue their 4f orbitals are fully-occupied and thus inert, or becasue some people have experienced no difference between including or excluding 4f electrons into the valence?
Thanks!
4f in Hf-Au pseudopotentials
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Tiger-paw
4f in Hf-Au pseudopotentials
Last edited by Tiger-paw on Thu Apr 13, 2006 4:03 pm, edited 1 time in total.
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4f in Hf-Au pseudopotentials
yes, the 4f electrons do not contribute significantly to the bonding, they are localized and well below the valence states.
Last edited by admin on Wed Apr 26, 2006 1:19 pm, edited 1 time in total.