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Application of generalized gradient approximations: The diamond–β-tin phase transition in Si and Ge

✍ Scribed by Moll, N.; Bockstedte, M.; Fuchs, M.; Pehlke, E.; Scheffler, M.


Book ID
117993643
Publisher
The American Physical Society
Year
1995
Tongue
English
Weight
412 KB
Volume
52
Category
Article
ISSN
1098-0121

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The cubic-diamond 6 b-tin phase transition in Si and Ge is studied using modern first-principles techniques based on density-functional theory (DFT) without making use of any experimental inputs. The relevant Gibbs energies, GpY T U À TS pV, are obtained in the quasi-harmonic approximation from stat