Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/103522
Type: Artigo
Title: The calculation of free-energiesin semiconductors: defects, transitionsand phase diagrams
Author: Hernández, E. R.
Antonelli, A.
Colombo, L.
Ordejón, P.
Abstract: In this chapter we review a series of novel techniques that make possible the efficient calculation of free energies in condensed-matter systems, without resorting to the quasiharmonic approximation. Employing these techniques, it is possible to obtain the free energy of a given system not just at a predefined temperature, but in a whole range of temperatures, from a single simulation. This makes possible the study of phase transitions, as well as the determination of equilibrium concentrations of defects as a function of temperature, as will be illustrated by examples of specific applications. The same techniques, coupled with a scheme to integrate the Clausius-Clapeyron equation, can lead to the efficient determination of phase diagrams, a capability that will be illustrated with the calculation of the phase diagram of silicon. © Springer-Verlag Berlin/Heidelberg 2006.
In this chapter we review a series of novel techniques that make possible the efficient calculation of free energies in condensed-matter systems, without resorting to the quasiharmonic approximation. Employing these techniques, it is possible to obtain the free energy of a given system not just at a predefined temperature, but in a whole range of temperatures, from a single simulation. This makes possible the study of phase transitions, as well as the determination of equilibrium concentrations of defects as a function of temperature, as will be illustrated by examples of specific applications. The same techniques, coupled with a scheme to integrate the Clausius–Clapeyron equation, can lead to the efficient determination of phase diagrams, a capability that will be illustrated with the calculation of the phase diagram of silicon.
Subject: Difusão
Semicondutores
Diagramas de fase
Country: Alemanha
Editor: Springer
Citation: Topics In Applied Physics. , v. 104, n. , p. 115 - 140, 2006.
Rights: fechado
Identifier DOI: 10.1007/11690320_6
Address: https://link.springer.com/chapter/10.1007%2F11690320_6
Date Issue: 2006
Appears in Collections:IFGW - Artigos e Outros Documentos

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