Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

An ab initio calculation for the solid-solid phase transformation, static structural properties, and the lattice dynamics of Si is presented. A density-functional pseudopotential scheme is used with the atomic number as the only input. The detailed properties of the diamond to beta -tin transition a...

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Bibliographic Details
Published in:Physical review letters 1980-01, Vol.45 (12), p.1004-1007
Main Authors: Yin, M. T., Cohen, Marvin L.
Format: Article
Language:English
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Summary:An ab initio calculation for the solid-solid phase transformation, static structural properties, and the lattice dynamics of Si is presented. A density-functional pseudopotential scheme is used with the atomic number as the only input. The detailed properties of the diamond to beta -tin transition are accurately reproduced. The phonon frequencies and mode-Gruneisen parameters at Gamma and X, along with the lattice constant, bulk modulus, and cohesive energy, are calculated and found to be in excellent agreement with experiment.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.45.1004