### Abstract

We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%.

Original language | English |
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Journal | Physical Review B |

Volume | 49 |

Issue number | 23 |

Pages (from-to) | 16694-16701 |

ISSN | 2469-9950 |

DOIs | |

Publication status | Published - 1994 |

### Bibliographical note

Copyright (1994) by the American Physical Society.### Keywords

- POISSON EQUATION
- ORBITALS
- TRANSITION-METALS
- ELEMENTAL METALS
- WORK FUNCTION

## Cite this

Vitos, L., Kollár, J., & Skriver, H. L. (1994). Full charge-density calculation of the surface energy of metals.

*Physical Review B*,*49*(23), 16694-16701. https://doi.org/10.1103/PhysRevB.49.16694