Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 107 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with 10-nm-scale systems. As well as the elementary formation process of the (111)-(2×1) surface, we obtain nanoscale defects, that is, step formation and bending of cleavage path into favorite (experimentally observed) planes. These results are consistent to experiments. Moreover, the simulation result predicts an explicit step structure on the cleaved surface, which shows a bias-dependent STM image. © 2006 Elsevier B.V. All rights reserved.
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