Structuralenergy calculations based on normconserving pseudopotentials and localized Gaussian orbitals
Abstract
The total energy, equilibrium lattice constant, and bulk modulus are calculated for diamond, silicon, and GaP. These groundstate calculations are carried out in a localized Gaussian basis (20 orbitals per atom) using a realspace formalism devised for defect crystal studies. Highprecision normconserving pseudopotentials simulate the interaction of the valence electrons with the atomic cores. The results are typically within 14% of experiment, which is not good enough to determine absolute cohesive energies but should be sufficient for studies of structural deformations and elastic properties. An analysis and comparison with other calculations show that the errors arise predominantly from the use of a minimum localorbital basis and not from pseudopotentials.
 Publication:

Physical Review B
 Pub Date:
 October 1981
 DOI:
 10.1103/PhysRevB.24.4745
 Bibcode:
 1981PhRvB..24.4745B