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Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

Published online by Cambridge University Press:  28 February 2011

E. Tarnow ,
P. D. Bristowe ,
J. D. Joannopoulos  and
M. C. Payne
E. Tarnow
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
P. D. Bristowe
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
J. D. Joannopoulos
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
M. C. Payne
Affiliation:
Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, England
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Abstract

Using an ab-initio molecular dynamics approach based on the Car-Parrinello method, the detailed atomic and electronic structure of a high-angle grain boundary in germanium is determined by investigating its energy-translation surface. Information concerning the coordination of the lowest energy configuration, its translation state, volume change, structure factor and local density of states is obtained.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 333
Copyright
Copyright © Materials Research Society 1989

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