Revisiting the surface properties of Mg(0001) thin films and their effect on the adatom binding energy and self-diffusion
Abbreviated Journal Title
Magnesium; Quantum-size effects; Adatom binding energy; Stacking fault; Adatom self-diffusion; 1ST-PRINCIPLES CALCULATION; MULTILAYER RELAXATIONS; METAL-FILMS; MAGNESIUM; MG; Chemistry, Physical; Physics, Condensed Matter
We perform first-principles calculations of the properties of the Mg(0001) surface of thin films to examine the giant oscillations of surface energy and interlayer relaxation of Mg(0001) films as a function of thickness reported previously. We find that, although overcoming the thin-film limit requires up to 25 layers, properties exclusive to the surface layer are well converged for 18-layer thick films (similar to 4.1 nm). Furthermore, the fcc-stacking fault is found to be energetically favorable for the Mg adatom by 15 meV. We also find that the binding energy of the Mg adatom (similar to 0.6 eV), well converged for 7-layer films, is significantly weaker than the value reported by previous calculations. In addition, our calculations show small diffusion barriers of 9 meV (hcp to fcc) and 25 meV (fcc to hcp) for the monomer. (C) 2014 Elsevier B.V. All rights reserved.
"Revisiting the surface properties of Mg(0001) thin films and their effect on the adatom binding energy and self-diffusion" (2015). Faculty Bibliography 2010s. 6732.