### 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.

Original language | English |
---|---|

Article number | 115410 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 73 |

Issue number | 11 |

DOIs | |

Publication status | Published - 2006 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*73*(11), [115410]. https://doi.org/10.1103/PhysRevB.73.115410

**Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations.** / Zabloudil, J.; Hammerling, R.; Szunyogh, L.; Weinberger, P.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 73, no. 11, 115410. https://doi.org/10.1103/PhysRevB.73.115410

}

TY - JOUR

T1 - Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations

AU - Zabloudil, J.

AU - Hammerling, R.

AU - Szunyogh, L.

AU - Weinberger, P.

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33644916452&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33644916452&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.73.115410

DO - 10.1103/PhysRevB.73.115410

M3 - Article

AN - SCOPUS:33644916452

VL - 73

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 11

M1 - 115410

ER -