CALCULATED SURFACE-ENERGY ANOMALY IN THE 3D METALS

Local-spin-density theory and a Green's-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...

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Veröffentlicht in:	Physical review letters 1992-10, Vol.69 (15), p.2296-2298
Hauptverfasser:	ALDEN, M, SKRIVER, HL, MIRBT, S, JOHANSSON, B
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Metals. Metallurgy Physical Sciences Physics Physics, Multidisciplinary Science & Technology Solid surfaces and solid-solid interfaces Surface structure and topography Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
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Beschreibung
Zusammenfassung:	Local-spin-density theory and a Green's-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization.
ISSN:	0031-9007 1079-7114
DOI:	10.1103/PhysRevLett.69.2296