Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/103522
Type: Artigo de periódico
Title: The Calculation Of Free-energies In Semiconductors: Defects, Transitions And Phase Diagrams
Author: Hernandez E.R.
Antonelli A.
Colombo L.
Ordejon 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.
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Rights: fechado
Identifier DOI: 10.1007/11690320_6
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-33750818716&partnerID=40&md5=d2288c3be6a76ee7e1dfe4d23930538b
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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