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First-principles calculations of the energy barrier to dislocation motion in Si and GaAs
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
University of Exeter.
University of Exeter.
University of Exeter.
1995 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 51, no 19, 13138-13145 p.Article in journal (Refereed) Published
Abstract [en]

The single kink formation and migration energies Fk and Wm of 90° glide partial dislocations in Si and GaAs are calculated using an ab initio local density-functional cluster method. Kink migration occurs via a concerted exchange of an atom at a dislocation core with one of its glide plane nearest neighbors. By constraining these atoms to sit in high-energy positions and relaxing a surrounding cluster of atoms, sufficient points in configuration space can be sampled for the energy barrier for the first step in kink pair formation to be estimated. By including an estimate of the elastic energy of the interaction of kink pairs, the single kink formation energy is calculated. It is found that Fk and Wm for Si are 0.1 and 1.8 eV, respectively. For the 90° α glide partial in GaAs, these quantities are 0.07 and 0.7 eV, respectively, and 0.3 and 1.1 eV for β partials

Place, publisher, year, edition, pages
1995. Vol. 51, no 19, 13138-13145 p.
Research subject
Scientific Computing
URN: urn:nbn:se:ltu:diva-12909DOI: 10.1103/PhysRevB.51.13138Local ID: c0ee7d70-1ab9-11dd-8c59-000ea68e967bOAI: diva2:985860
Godkänd; 1995; 20080505 (ysko)Available from: 2016-09-29 Created: 2016-09-29Bibliographically approved

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