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

The geometry of the Al(110) surface is determined with the use of first-principles self-consistent total-energy calculations and the Hellmann-Feynman theorem to calculate forces, and the physical mechanism behind the oscillatory multilayer relaxation is discussed.

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.