Surface energy and work function of elemental metals

Publication: Research - peer-reviewJournal article – Annual report year: 1992

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Surface energy and work function of elemental metals. / Skriver, Hans Lomholt; Rosengaard, N. M.

In: Physical Review B Condensed Matter, Vol. 46, No. 11, 1992, p. 7157-7168.

Publication: Research - peer-reviewJournal article – Annual report year: 1992

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Author

Skriver, Hans Lomholt; Rosengaard, N. M. / Surface energy and work function of elemental metals.

In: Physical Review B Condensed Matter, Vol. 46, No. 11, 1992, p. 7157-7168.

Publication: Research - peer-reviewJournal article – Annual report year: 1992

Bibtex

@article{c49552865b4b46a680ed8725023eba40,
title = "Surface energy and work function of elemental metals",
author = "Skriver, {Hans Lomholt} and Rosengaard, {N. M.}",
note = "Copyright (1992) by the American Physical Society.",
year = "1992",
doi = "10.1103/PhysRevB.46.7157",
volume = "46",
number = "11",
pages = "7157--7168",
journal = "Physical Review B Condensed Matter",
issn = "0163-1829",

}

RIS

TY - JOUR

T1 - Surface energy and work function of elemental metals

A1 - Skriver,Hans Lomholt

A1 - Rosengaard,N. M.

AU - Skriver,Hans Lomholt

AU - Rosengaard,N. M.

PY - 1992

Y1 - 1992

N2 - We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples as a function of atomic number. It is argued that the surface energies and work functions calculated by present day ab initio methods are at least as accurate as the experimental values.

AB - We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples as a function of atomic number. It is argued that the surface energies and work functions calculated by present day ab initio methods are at least as accurate as the experimental values.

UR - http://link.aps.org/doi/10.1103/PhysRevB.46.7157

U2 - 10.1103/PhysRevB.46.7157

DO - 10.1103/PhysRevB.46.7157

JO - Physical Review B Condensed Matter

JF - Physical Review B Condensed Matter

SN - 0163-1829

IS - 11

VL - 46

SP - 7157

EP - 7168

ER -