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ab initio calculations; thermodynamics; growth; phase transition
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) over tilde (0) to the choice of
correlation functionals. (C) 2002 Elsevier Science B.V. All
rights reserved.
