A first-principles nonlocal pseudopotential approach is shown for the first time to predict accurately the ground-state bulk properties of a semiconductor. The calculated equilibrium lattice constant, total valence energy, and bulk modulus of Si are within 0.2%, 0.5%, and 5%, respectively, of the observed values.

• Received 7 August 1979

DOI:https://doi.org/10.1103/PhysRevB.21.4785