FIRST-PRINCIPLES FREE-ENERGY CALCULATIONS ON CONDENSED-MATTER SYSTEMS- LATTICE VACANCY IN SILICON

Authors
SMARGIASSI E CAR R
Citation
E. Smargiassi et R. Car, FIRST-PRINCIPLES FREE-ENERGY CALCULATIONS ON CONDENSED-MATTER SYSTEMS- LATTICE VACANCY IN SILICON, Physical review. B, Condensed matter, 53(15), 1996, pp. 9760-9763
Citations number
18
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
53
Issue
15
Year of publication
1996
Pages
9760 - 9763
Database
ISI
SICI code
0163-1829(1996)53:15<9760:FFCOCS>2.0.ZU;2-8
Abstract
We illustrate a method for performing first-principles free-energy cal culations 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 experime nts and ab initio calculations.