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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.
Rights: fechado
Identifier DOI: 10.1007/11690320_6
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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