Construction of transferable spherically averaged electron potentials
Abstract
A new scheme for constructing approximate effective electron potentials within densityfunctional 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 neutralsphere radius of each atom is used. The scheme can simplify calculations with partial wave methods in the atomicsphere or muffintin 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 selfconsistent effective potential. By using an approximate total electron density obtained from a superposition of atombased 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.
 Publication:

Journal of Physics Condensed Matter
 Pub Date:
 July 1994
 DOI:
 10.1088/09538984/6/28/016
 arXiv:
 arXiv:condmat/9405018
 Bibcode:
 1994JPCM....6.5415S
 Keywords:

 Condensed Matter
 EPrint:
 8 pages (3 uuencoded Postscript figures appended), LaTeX, CAMP0905942