[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Unexpected direction of Charge Transfer
Dear
FEFF Users,
I'm
hoping someone can help me with a problem which continues to baffle me. It
involves charge transfer calculations on Fe, Ni and Co atoms in sulfides, eg.
NiS. For some reason, FEFF consistently calculates the charge transfer as
negative on the metal and positive on the sulfur counterpart! I do not
understand why FEFF does that. Shouldn't S atoms be negative while the metal be
positive?
I have
tried modifying a number of parameters by changing the degree of muffin-tin
radii overlap using either AFOLP or FOLP cards, shifting the Ef relative to DOS
using EXCHANGE card as well as using the 5 different available exchange models.
None corrected the problem I am facing here. Interestingly, this problem is not
observed when dealing with copper and lead sulfides or even in Fe & Ni
oxides. Can someone shed light on this behaviour?
Regards
Siew Wei GOH
School of
Chemistry
University of New South Wales
Sydney NSW 2052,
Australia
Tel: +61 (2) 0385
5519