0000000000158255
AUTHOR
A. Marshall Stoneham
Theory of the growth mode for a thin metallic film on an insulating substrate
We have developed a novel theory predicting the growth mode of a thin metallic film on an insulating substrate. This combines ab initio electronic structure calculations for several ordered metal/insulator interfaces (varying both coverage and substrate lattice constant), with a thermodynamic approach based on microscopic calculations. We illustrate this approach for Ag film deposited on MgO(0 0 1) substrate. Ab initio calculations predict high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metallic islands is predominant at the initial stage of silver deposition, which agrees with …
Adhesion trends and growth mode of ultra-thin copper films on MgO
Ab initio simulations are performed for Cu atoms adsorbed on the perfect MgO(001) substrate, with an ordered metal coverage varied from 1 monolayer (ML), i.e. almost single atoms, up t o1M L. As trong dependence of the adhesion energy and the sub-monolayer film distance from the substrate on the surface coverage and adsorbate positions (Mg 2+ or O 2− )i s discussed. The nature of interfacial bonding at all coverages is physisorption .W hen increasing Cu atomic fraction, a decrease of the substrate-induced polarization of adatoms accompanied by an increase of both in-plane metallic bonding and the interfacial distance has been found. Combining results of ab initio calculations with thermodyn…
Size and shape of three-dimensional Cu clusters on aMgO(001)substrate: Combinedab initioand thermodynamic approach
David Fuks,1 Eugene A. Kotomin,2,3 Yuri F. Zhukovskii,2 and A. Marshall Stoneham4 1Materials Engineering Department, Ben-Gurion University of the Negev, P. O. Box 653, Beer-Sheva, Israel 2Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia 3Max-Planck-Institut FKF, Heisenbergstr. 1, D-70569 Stuttgart, Germany 4Center for Materials Science, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom Received 29 September 2005; revised manuscript received 21 June 2006; published 29 September 2006
Effect of electron correlation corrections on phase competition in Ag film on MgO substrate
Abstract The effect of electron correlation corrections in the novel theory predicting the growth mode of a thin metallic film on an insulating substrate has been studied. We discuss the influence of the substrate slab thickness on the energies of formation for several two-dimensional phases, which, in principle, may form in Ag layer on (0 0 1) MgO substrate. We analyze also the sensitivity of the key energy parameter––Fourier transform of the mixing potential V (0) to the choice of correlation functionals.
First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface
AbstractFirst principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(001) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(001) surface.