Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/73099
Type: Artigo
Title: Vacancy in silicon revisited: structure and pressure effects
Author: Antonelli, A.
Kaxiras, Efthimios
Chadi, D. J.
Abstract: The structure of the single vacancy in silicon. one of the most common point defects and an important mediator of atomic diffusion, is examined through extensive first principles calculations. We find a hitherto unexpected result, namely that there exist two distinct distortions associated with the vacancy with essentially identical formation energies at zero pressure. The two distortions are distinguished by their different relaxations, volumes of formation, and :formation enthalpies. We discuss how, at finite pressure, one of the two distortions should become dominant, and suggest experimental tests of this effect.
The structure of the single vacancy in silicon, one of the most common point defects and an important mediator of atomic diffusion, is examined through extensive first principles calculations. We find a hitherto unexpected result, namely that there exist two distinct distortions associated with the vacancy with essentially identical formation energies at zero pressure. The two distortions are distinguished by their different relaxations, volumes of formation, and formation enthalpies. We discuss how, at finite pressure, one of the two distortions should become dominant, and suggest experimental tests of this effect.
Subject: Silício
Íons
Defeitos estruturais
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review Letters. American Physical Soc, v. 81, n. 10, n. 2088, n. 2091, 1998.
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.81.2088
Address: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.81.2088
Date Issue: 1998
Appears in Collections:IFGW - Artigos e Outros Documentos

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