### Abstract

The surface energies of W(001) and V(001) are determined theoretically within local-density-functional theory employing the all-electron full-potential linearized augmented-plane-wave method. The calculated values are 5.1 J/m2 for W(001) in good agreement with experiment and 3.4 J/m2 for V(001). Multilayer surface-relaxation calculations show that the surface-relaxation energy is small and amounts to only a few percent of the surface energy. The surface entropy at sufficient high temperatures for the W(001) surface, as deduced from a comparison of our calculated result and high-temperature experimental surface-energy values, is large (1.5×10-3 J/m2 deg).

Original language | English |
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Pages (from-to) | 1168-1171 |

Number of pages | 4 |

Journal | Physical Review B |

Volume | 31 |

Issue number | 2 |

DOIs | |

Publication status | Published - 1985 |

### ASJC Scopus subject areas

- Condensed Matter Physics

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## Cite this

*Physical Review B*,

*31*(2), 1168-1171. https://doi.org/10.1103/PhysRevB.31.1168