AB-INITIO CALCULATION OF THE ELECTRONIC, STRUCTURAL, AND DYNAMICAL PROPERTIES OF ZN-BASED SEMICONDUCTORS

The scalar relativistic version of an accurate first-principles full-potential self-consistent linearized muffin-tin orbital (LMTO) method has been employed for describing the physical properties of the II-VI semiconducting compounds, ZnS, ZnSe, and ZnTe. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO-ASA (atomic-sphere approximation) method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO-ASA, the present method is capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters are within 1.5% of the experimental values. The calculated values of the bulk modulus and the elastic constants are in good agreement with the available experimental data. The values of the phonon frequencies at some symmetry points are also in close agreement with the experimental data wherever available. © 1994 The American Physical Society.