Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces

Abstract

The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that direction. We report a robust and generally applicable variable-number genetic algorithm for step structure determination and exemplify it by determining the structure of monatomic steps on Si(114)-$2\times 1$. We show how the location of the step edge with respect to the terrace reconstructions, the step width (number of atoms), and the positions of the atoms in the step region can all be simultaneously determined.

some low resolution figures due to arxiv limits

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Cited by in corpus (5)

• Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry
• The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction
• Double Au rows on Si(553) surface
• An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction
• Systematic investigation of the structure of the Si(553)-Au surface from first principles