FIRST-PRINCIPLES CALCULATION OF GA-BASED SEMICONDUCTORS

The physical properties of the III-V semiconducting compounds, GaP, Ga As, and GaSb, have been calculated by employing a scalar relativistic version of the first-principles full-potential self-consistent lineari zed-muffin-tin-orbital method. The calculated values of the lattice pa rameters of the compounds are reproduced well within 2.6% of the measu red values. The computed dispersion curves and the electronic density of states are in excellent agreement with the available photoemission data for all the compounds. The predicted bulk modulus and the elastic constants are in close agreement with the experimental data where ava ilable. The frequencies of the frozen phonons at symmetry points are i n good agreement with the available measured data.