Phys. Rev. Lett. 45, 1004–1007 (1980)Microscopic Theory of the Phase Transformation and Lattice Dynamics of SiReceived 14 July 1980; published in the issue dated 22 September 1980 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 β-tin transition are accurately reproduced. The phonon frequencies and mode-Grüneisen parameters at Γ and X, along with the lattice constant, bulk modulus, and cohesive energy, are calculated and found to be in excellent agreement with experiment. © 1980 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.45.1004
DOI:
10.1103/PhysRevLett.45.1004
PACS:
63.20.Dj, 61.50.Lt
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