Publications in Scientific Journals:

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.

English abstract:
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

Online library catalogue of the TU Vienna:

Created from the Publication Database of the Vienna University of Technology.