J. Zabloudil, R. Hammerling, L. Szunyogh, P. Weinberger:

"Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations";

Physical Review B,73(2006), 115410-1 - 115410-8.

The full-charge-density screened Korringa-Kohn-Rostoker method is described and applied to calculate bulk and surface energies of transition metals. It is demonstrated that due to a truncated angular momentum expansion of the shape functions, the otherwise ultimate freedom of adding a constant to the potential in all space leads, in particular close to the cell boundaries, to potentials of fairly different shapes. Thus a dependence on this constant potential shift emerges for the calculated bulk total energies, equilibrium volumes, and bulk moduli, as well as for the surface energies and the work functions. A reasonable choice for the constant shift seems to set the bulk potential at the muffin-tin radius to zero. By making this choice the calculations give results that are in very good agreement to those calculated by other full-charge-density or full-potential

methods.

http://aleph.ub.tuwien.ac.at/F?base=tuw01&func=find-c&ccl_term=AC05938224

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