### 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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Pages (from-to) | 16694-16701 |

Number of pages | 8 |

Journal | Physical Review B |

Volume | 49 |

Issue number | 23 |

DOIs | |

Publication status | Published - 1994 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B*,

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

**Full charge-density calculation of the surface energy of metals.** / Vitos, L.; Kollár, J.; Skriver, H. L.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 49, no. 23, pp. 16694-16701. https://doi.org/10.1103/PhysRevB.49.16694

}

TY - JOUR

T1 - Full charge-density calculation of the surface energy of metals

AU - Vitos, L.

AU - Kollár, J.

AU - Skriver, H. L.

PY - 1994

Y1 - 1994

N2 - 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%.

AB - 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%.

UR - http://www.scopus.com/inward/record.url?scp=0001487781&partnerID=8YFLogxK

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U2 - 10.1103/PhysRevB.49.16694

DO - 10.1103/PhysRevB.49.16694

M3 - Article

VL - 49

SP - 16694

EP - 16701

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 23

ER -