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 methods.
3 More- Received 26 July 2005
DOI:https://doi.org/10.1103/PhysRevB.73.115410
©2006 American Physical Society