Calculated surface-energy anomaly in the 3d metals

• Published in: Physical review letters Vol. 69; no. 15; pp. 2296 - 2298
• Main Authors: ALDEN, M, SKRIVER, H. L, MIRBT, S, JOHANSSON, B
• Format: Journal Article
• Language: English
• Published: Ridge, NY American Physical Society 12-10-1992
• Subjects: Applied sciences; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Metals. Metallurgy; Physics; Solid surfaces and solid-solid interfaces; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Theoretical study; Spin polarization; Oxidation number; Transition metal; Anomaly; Local spin density approximation; Magnetism; Green function; Cohesive energy; Surface energy; LMTO method
• DOI: 10.1103/PhysRevLett.69.2296
• EISSN: 1079-7114
• ISSN: 0031-9007

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 (including Cr, Mn, Fe, cobalt and Ni). 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 Ni in terms of a decrease in the d contribution caused by spin polarization.