Ab initio work function of elemental metals

Hans Lomholt Skriver; N. M. Rosengaard

doi:10.1103/PhysRevB.45.9410

Ab initio work function of elemental metals

Hans Lomholt Skriver, N. M. Rosengaard

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Abstract

We have used a recently developed self-consistent Green’s-function technique based on tight-binding linear-muffin-tin-orbital theory to calculate the work function for the close-packed surfaces of 37 elemental metals. The results agree with the limited experimental data obtained from single crystals to within 15%, and they explain the smooth behavior of the polycrystalline data as a function of atomic number.

Original language	English
Journal	Physical Review B
Volume	45
Issue number	16
Pages (from-to)	9410-9412
ISSN	2469-9950
DOIs	https://doi.org/10.1103/PhysRevB.45.9410
Publication status	Published - 1992

Bibliographical note

Copyright (1992) by the American Physical Society.

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abstract = "We have used a recently developed self-consistent Green{\textquoteright}s-function technique based on tight-binding linear-muffin-tin-orbital theory to calculate the work function for the close-packed surfaces of 37 elemental metals. The results agree with the limited experimental data obtained from single crystals to within 15%, and they explain the smooth behavior of the polycrystalline data as a function of atomic number.",

author = "Skriver, {Hans Lomholt} and Rosengaard, {N. M.}",

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AU - Rosengaard, N. M.

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AB - We have used a recently developed self-consistent Green’s-function technique based on tight-binding linear-muffin-tin-orbital theory to calculate the work function for the close-packed surfaces of 37 elemental metals. The results agree with the limited experimental data obtained from single crystals to within 15%, and they explain the smooth behavior of the polycrystalline data as a function of atomic number.

U2 - 10.1103/PhysRevB.45.9410

DO - 10.1103/PhysRevB.45.9410

M3 - Journal article

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JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

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