Microscopic theory of the phase transformation and lattice dynamics of Si

Abstract

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 -tin transition are accurately reproduced. The phonon frequencies and mode-Gr neisen parameters at 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.