Structural, electronic, elastic and optical properties ofCdxZn1−xTe mixed crystals

Abstract

The structural, electronic, elastic and optical properties ofCdxZn1−xTe ternary mixed crystals are investigated by the first-principles plane-wavepseudopotential method within the LDA approximations. Basic physicalproperties, such as lattice constant, bulk modulus, second-order elastic constants(Cij) and the electronic band structures, are calculated. We also predict the shear modulus,Young’s modulus and Poisson’s ratio. Moreover, we have calculated the optical properties(dielectric functions, refractive index, extinction coefficient and energy loss function) ofthese ternary mixed crystals. Our results agree well with the available data in theliterature.