Abstract
The heteroepitaxy of KBr on a KCl(001) surface with a small misfit of 4.3% and KCl on a NaCl(001) surface with a large misfit of 11.7% are studied. The interplay between a lattice mismatch and a growth mode, and the atomic-scale mechanism of the misfit accommodation are investigated. The stable atomic configurations were calculated by minimizing the total interaction energy between the ions. For both systems, a layer growth mode is energetically more favorable than an island growth mode. For KBr/KCl(001), the pseudomorphic strained layer structure with the lateral lattice constant of a KCl substrate is more stable up to the critical thickness of 4 monolayers than the commensurate layer structure with KCl(001). For KCl/NaCl(001), the pseudomorphic strained layer structure is energetically unfavorable at all the coverages, and the grown film takes the commensurate layer structure at 1 monolayer. At 2 and 3 monolayers, the stacking fault structure with a fourfold periodicity of a substrate was investigated, and the novel structure was proposed.
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