Structural and electronic properties of bulk ZnSe

Results of a highly precise all-electron total-energy calculation of the equilibrium lattice constant, bulk modulus, cohesive energy, band structure, pressure dependence of the gap, density of states, and charge density are presented for ZnSe. The calculation is performed within the local-density approximation using the all-electron full-potential linear-augmented-plane-wave (FLAPW) method. The results obtained are compared with other calculations and with the experimental data available for the structural properties and from photoemission spectra measurements; good agreement with these experiments is found. In particular, the study of the direct band gap as a function of the pressure shows that it does not transform into an indirect band gap and, moreover, that the correct behavior is predicted.