Abstract
The ground-state properties and optical, mechanical, elastic and thermal properties of the Ca0.875Ba0.125Te alloy have been studied by using the full potential linearized augmented plane wave (FP-LAPW) scheme based on the density functional theory in the frame of generalized gradient approximation (GGA). In order to model Ca1-xBaxTe alloy, 16-atoms supercell of the type 2 × 2 × 2 is employed. The lattice structure of Ca0.875Ba0.125Te alloy is obtained by replacing one Ca atom by one Ba atom in the crystal lattice of CaTe. The charge density plot, electronic structure and density of states plots are made and discussed for the alloy. The lower valence band maxima (VBM) and the upper conduction band minima (CBM) of Ca0.875Ba0.125Te alloy is locaed at Γ point, ensuing in a direct band gap, whereas in case of parent element CaTe the nature of the band gap is indirect. The characteristic properties of Ca0.875Ba0.125Te alloy is dominated by Te 5p electrons (below the Fermi level) and Ba 4d and Ca 3d electrons (above the Fermi level).
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