Undissociated screw dislocations in silicon: calculations of core structure and energy

by: L Pizzagalli

pp. 1191-1204.

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Abstract

The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was located in both the 'shuffle' and the 'glide' sets of 111 planes, it is shown that this result depends on the classical potential used, and that the most stable configuration belongs to the 'shuffle' set only, in the centre of one hexagon. We also investigated the stability of an sp 2 hybridization in the core of the dislocation, obtained for one metastable configuration in the 'glide' set. The core structures are characterized in several ways, with a description of the three-dimensional structure, differential displacement maps and derivatives of the disregistry.

@article{citeulike:1964672, abstract = {The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was located in both the 'shuffle' and the 'glide' sets of {111} planes, it is shown that this result depends on the classical potential used, and that the most stable configuration belongs to the 'shuffle' set only, in the centre of one hexagon. We also investigated the stability of an sp 2 hybridization in the core of the dislocation, obtained for one metastable configuration in the 'glide' set. The core structures are characterized in several ways, with a description of the three-dimensional structure, differential displacement maps and derivatives of the disregistry.}, author = {Pizzagalli, L. }, citeulike-article-id = {1964672}, pages = {1191--1204}, posted-at = {2007-11-23 08:50:40}, priority = {2}, title = {Undissociated screw dislocations in silicon: calculations of core structure and energy}, url = {http://www.ingentaconnect.com/content/tandf/tphm/2003/00000083/00000010/art00002} }

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TY - JOUR ID - citeulike:1964672 L3 - citeulike-article-id:1964672 TI - Undissociated screw dislocations in silicon: calculations of core structure and energy SP - 1191 EP - 1204 N2 - The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was located in both the 'shuffle' and the 'glide' sets of {111} planes, it is shown that this result depends on the classical potential used, and that the most stable configuration belongs to the 'shuffle' set only, in the centre of one hexagon. We also investigated the stability of an sp 2 hybridization in the core of the dislocation, obtained for one metastable configuration in the 'glide' set. The core structures are characterized in several ways, with a description of the three-dimensional structure, differential displacement maps and derivatives of the disregistry. AU - Pizzagalli, L UR - http://www.ingentaconnect.com/content/tandf/tphm/2003/00000083/00000010/art00002 ER -

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