Surface energy and work function of elemental metals

Hans Lomholt Skriver, N. M. Rosengaard

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Abstract

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.
Original languageEnglish
JournalPhysical Review B
Volume46
Issue number11
Pages (from-to)7157-7168
ISSN2469-9950
DOIs
Publication statusPublished - 1992

Bibliographical note

Copyright (1992) by the American Physical Society.

Cite this

Skriver, Hans Lomholt ; Rosengaard, N. M. / Surface energy and work function of elemental metals. In: Physical Review B. 1992 ; Vol. 46, No. 11. pp. 7157-7168.
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abstract = "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.",
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Skriver, HL & Rosengaard, NM 1992, 'Surface energy and work function of elemental metals', Physical Review B, vol. 46, no. 11, pp. 7157-7168. https://doi.org/10.1103/PhysRevB.46.7157

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

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

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Surface energy and work function of elemental metals

AU - Skriver, Hans Lomholt

AU - Rosengaard, N. M.

N1 - Copyright (1992) by the American Physical Society.

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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.

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