Please use this identifier to cite or link to this item:
|Type:||Artigo de periódico|
|Title:||The Calculation Of Free-energies In Semiconductors: Defects, Transitions And Phase Diagrams|
|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.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.