Pseudopotential Hartree-fock Study of 17 Iii-v-semiconductors and Iv-iv-semiconductors

The binding energy (BE), the equilibrium lattice parameter (alpha-0), the bulk modulus (B), and the central-zone transverse-optical phonon frequency (v) of seventeen diamond- and zinc-blende-type-structure semiconductors involving atoms belonging to the second to fifth periods have been evaluated. The periodic ab initio Hartree-Fock linear-combination-of-atomic-orbitals program CRYSTAL has been used. Core pseudopotentials have been adopted in order to limit the calculation to valence electrons. Thirteen atomic orbitals (2s, 6p, 5d) per atom have been used. The quality of the pseudo-potential results is checked by comparison with all-electron calculations performed on six light-atom systems (diamond, silicon, BN, BP, AlP, SiC). The mean errors of the pseudopotential calculations with respect to experimental data are -38%, +1.2%, +6.5%, and +7.8% for BE, alpha-0, B, and v, respectively. A correlation-only density-functional alpha-posteriori correction to the Hartree-Fock total energy is performed, which reduces the absolute BE mean error to 2.6%.