Investigation of multilayer relaxation on Al(110) with the use of self-consistent total-energy calculations

Abstract

The geometry of the Al(110) surface is determined with the use of first-principles self-consistent total-energy calculations. Use of the Hellmann-Feynman theorem to calculate forces allows the determination of the equilibrium atomic positions with a small number of trial geometries. The calculated results agree well with the low-energy electron diffraction measurements and the physical mechanism behind the oscillatory multilayer relaxation is discussed. DOI: http://dx.doi.org/10.1103/PhysRevB.32.3446 © 1985 The American Physical Society