Condensed Matter, abstract
cond-mat/0008135

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Tue, 8 Aug 2000 20:47:49 GMT   (136kb)

Models of core reconstruction for the 90-degree partial dislocation in semiconductors

Authors: R.W. Nunes (Departamento de Fisica, Universidade Federal de Minas Gerais, Brazil), David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 9 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at this http URL
Subj-class: Materials Science

We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional single-period and our recently proposed double-period core structures. Ab-initio and tight-binding results on the core energies are discussed, and the geometries are compared in light of the available experimental information about dislocations in these systems. The double-period geometry is found to be the ground-state structure in all three materials. We address boundary-conditions issues that have been recently raised about these results. The structures of point excitations (kinks, solitons, and kink-soliton complexes) in the two geometries are also reviewed.

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