Abstract
The LMTO method which we used in this study of the optical properties and XANES spectra of CdTe is described elsewhere [1] and the details of its application to the calculation of the electronic stucture of the zinc-blende-type compounds are presented in other papers [2, 3]. The band stucture was calculated with the inclusion of the combined correction in the frozen core approximation [4]. LSDA potential was used in the form proposed by Vosko, Wilk and Nusair [5]. The openness of the zinc-blende structure was dealt in standard way by placing additional empty spheres into the unit cell. Scalar relativistic corrections were consistently applied in the self-consistent procedure. In the final band-stucture calculation the spin—orbit coupling was included as a formal perturbation term in the Hamiltonian [1]. The self-consistent energy eigenvalues and wave functions were used to determine the complex dielectric functions. The optical absorption is proportional to the imaginary part of the dielectric function 4(ħ4) given by the following expression [6]:
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