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

TL;DR

This paper presents a genetic algorithm to determine atomic step structures on stable crystal surfaces, successfully applied to silicon surfaces, enabling simultaneous determination of step edge location, width, and atomic positions.

Contribution

A novel variable-number genetic algorithm for atomic step structure determination on crystal surfaces is introduced, applicable to various surface orientations and reconstructions.

Findings

Successfully determined monatomic step structure on Si(114)-2x1 surface.

Able to simultaneously find step edge location, width, and atomic positions.

Demonstrated robustness and general applicability of the method.

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.