Electronic, optical, and structural properties of some wurtzite crystals

Using the first-principles orthogonalized linear-combination-of-atomic-orbitals method in the local-density approximation, the electronic structures and the linear-optical properties of ten wurtzite crystals, BeO, BN, SiC, AlN, GaN, InN, ZnO, ZnS, CdS, and CdSe are investigated. Results on band structures, density of states, effective masses, charge-density distributions, and effective charges are presented and compared. Optical properties of the ten wurtzite crystals up to a photon energy of 40 eV are calculated and the dielectric functions are resolved into components perpendicular and parallel to the z axis. The calculated results are compared with the available experimental data and other recent calculations. The structural properties of the wurtzite crystals are also studied by means of local-density total-energy calculations. It is shown that the calculated equilibrium volume and the bulk modulus are in good agreement with recent experimental data.