Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method

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Abstract
The total energy for Si with various lattice distortions has been calculated using a first-principles linear-combination-of-atomic-orbitals method. The physical properties derived from these calculations include not only the equilibrium lattice constant, cohesive energy, and bulk modulus, but also the internal strain parameter and several phonon frequencies including anharmonic terms. For all these properties there is good agreement with experiment. The frozen-core approximation was tested and found to be valid for Si in a large region about the equilibrium lattice position.

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