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

Briggs, Ryan M. and Ciobanu, Cristian V. (2007) Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces. Physical Review B, 75 (19). Art. No. 195415. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:BRIprb07

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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 determining the atomic configuration of crystallographic steps, and exemplify it by finding structures for several types of monatomic steps on Si(114)-2×1. We show that 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.


Item Type:Article
Additional Information:©2007 The American Physical Society (Received 27 December 2006; revised 5 March 2007; published 14 May 2007) One of the authors (C.V.C.) thanks Lloyd Whitman of the Naval Research Laboratory for very useful discussions and for graciously providing recent STM images of steps on Si(114) surfaces. We gratefully acknowledge the support of the National Center for Supercomputing Applications at Urbana-Champaign through Grant No. DMR-050031.
Subject Keywords:surface reconstruction; crystal orientation; silicon; elemental semiconductors
Issue or Number:19
Record Number:CaltechAUTHORS:BRIprb07
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:BRIprb07
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.75.195415
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8492
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:15 Aug 2007
Last Modified:26 Dec 2012 09:39

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