Ab initiolinear combination of pseudo-atomic-orbital scheme for the electronic properties of semiconductors: Results for ten materials

We present results for the band structure, charge density, and total-energy-related quantities such as equilibrium lattice constants, bulk moduli, and TO-phonon frequencies for a variety of different semiconducting materials, using a simple ab initio self-consistent linear combination of pseudo-atomic-orbital scheme (tight-binding-like model). The calculations are performed within the local-density approximation with an atomic pseudopotential and use a linear combination of ${\mathrm{sp}}^3$ or ${\mathrm{sp}}^3$ $d^5$ pseudo-atomic-orbitals of the free atom. The method also allows for the possibility of orthogonalizing the pseudo-atomic-orbitals to a few low-energy plane waves. The results are compared to those of the rigorous plane-wave-basis expansion, and it is shown that for most properties, a pseudo-atomic-orbital formulation yields nearly identical results. The self-consistently determined Hamiltonian matrix in the pseudo-atomic-orbital representation is of the form obtained within the tight-binding approximation, but includes infinite neighbor interactions. The ‘‘tight-binding’’ Hamiltonian matrix elements with nearby atoms are extracted and discussed.