Physics – Condensed Matter
Scientific paper
1994-05-09
Physics
Condensed Matter
8 pages (3 uuencoded Postscript figures appended), LaTeX, CAMP-090594-2
Scientific paper
10.1088/0953-8984/6/28/016
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these potentials to construct the potential of a general system. To make contact to the reference system the neutral-sphere radius of each atom is used. The scheme can simplify calculations with partial wave methods in the atomic-sphere or muffin-tin approximation, since potential parameters can be precalculated and then for a general system obtained through simple interpolation formulas. We have applied the scheme to construct electron potentials of phonons, surfaces, and different crystal structures of silicon and aluminum atoms, and found excellent agreement with the self-consistent effective potential. By using an approximate total electron density obtained from a superposition of atom-based densities, the energy zero of the corresponding effective potential can be found and the energy shifts in the mean potential between inequivalent atoms can therefore be directly estimated. This approach is shown to work well for surfaces and phonons of silicon.
Chetty Nithaya
Jacobsen Karsten W.
N\orskov J. K.
Stokbro Kurt
No associations
LandOfFree
Construction of transferable spherically-averaged electron potentials does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Construction of transferable spherically-averaged electron potentials, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Construction of transferable spherically-averaged electron potentials will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-244896