Temperature and Dynamical Effects on the
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K. Gaál-Nagy; A. Bauer; M. Schmitt; K. Karch; P. Pavone; D. Strauch
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Article
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1999
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John Wiley and Sons
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English
⚖ 227 KB
👁 1 views
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