First-principles free-energy calculations on condensed-matter systems: Lattice vacancy in silicon

Enrico Smargiassi, Roberto Car

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

We illustrate a method for performing first-principles free-energy calculations within the Kohn-Sham scheme. We show that the method can be used in cases in which electrons have to be decoupled from the system and illustrate it with results for the formation free energy of the Si vacancy. The results agree well with the available data from experiments and ab initio calculations.

Original languageEnglish (US)
Pages (from-to)9760-9763
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number15
DOIs
StatePublished - Jan 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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