Surface energy and work function of elemental metals

Surface energy and work function of elemental metals

1992 | Skriver, Hans Lomholt; Rosengaard, N. M.
Skriver and Rosengaard (1992) present an *ab initio* study of the surface energy and work function for six close-packed surfaces of 40 elemental metals using a Green's-function technique based on the linear-muffin-tin-orbitals (LMTO) method. The results are in good agreement with recent full-potential, all-electron slab-supercell calculations for 4d metals. The study explains the trends in surface energies of various metals, derived from liquid metal surface tension, and provides work functions that agree with limited experimental data within 15%. The calculations also explain the smooth behavior of experimental work functions of polycrystalline samples as a function of atomic number. The authors argue that *ab initio* methods can provide surface energies and work functions as accurate as experimental values. The study covers nontransition metals, transition metals, and their anisotropy, and discusses the importance of these properties in understanding surface phenomena.Skriver and Rosengaard (1992) present an *ab initio* study of the surface energy and work function for six close-packed surfaces of 40 elemental metals using a Green's-function technique based on the linear-muffin-tin-orbitals (LMTO) method. The results are in good agreement with recent full-potential, all-electron slab-supercell calculations for 4d metals. The study explains the trends in surface energies of various metals, derived from liquid metal surface tension, and provides work functions that agree with limited experimental data within 15%. The calculations also explain the smooth behavior of experimental work functions of polycrystalline samples as a function of atomic number. The authors argue that *ab initio* methods can provide surface energies and work functions as accurate as experimental values. The study covers nontransition metals, transition metals, and their anisotropy, and discusses the importance of these properties in understanding surface phenomena.
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