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Ab initio study of the high-pressure phase transition from the cubic-diamond to the β-tin structure of Si

✍ Scribed by K. Gaál-Nagy; M. Schmitt; P. Pavone; D. Strauch


Book ID
117626588
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
233 KB
Volume
22
Category
Article
ISSN
0927-0256

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✍ K. Gaál-Nagy; A. Bauer; M. Schmitt; K. Karch; P. Pavone; D. Strauch 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 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