Calculated surface-energy anomaly in the 3<i>d</i> metals

M. Aldén; H. L. Skriver; S. Mirbt; B. Johansson

doi:10.1103/PhysRevLett.69.2296

Calculated surface-energy anomaly in the 3d metals

M. Aldén, H. L. Skriver, S. Mirbt, and B. Johansson

Phys. Rev. Lett. 69, 2296 – Published 12 October 1992

Abstract

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.

Received 23 April 1992

DOI:https://doi.org/10.1103/PhysRevLett.69.2296

Authors & Affiliations

M. Aldén, H. L. Skriver, S. Mirbt, and B. Johansson

Condensed Matter Theory Group, Department of Physics, Uppsala University, S-75121 Uppsala, Sweden
Laboratory of Applied Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark