Compared electron charge densities for the series of solid phosphide compounds; An ab initio study

The wave functions of boron, aluminium and gallium phosphides have been calculated at both the Hartree-Fock and local density approximation levels using the ab initio linear combination of atomic orbitals method implemented in the program CRYSTAL. The Mulliken populations, bandstructure, electron charge densities, and structure factors are evaluated and compared. The chemical bonds are mainly covalent, as revealed by the difference electron charge-density maps obtained by subtracting from the total densities the superposition of the spherical atomic densities. A charge-density accumulation between the nearest neighbours slightly shifted towards the phosphorus appears in the AIP and GaP compounds, whereas an opposite charge transfer from phosphorus to boron is observed in boron phosphide from the Mulliken population analysis.