Abstract
The results of a first-principle study of the structural, electronic, and thermal properties of a alloy, using the full-potential linear muffin-tin-orbital (FP-LMTO) method in the framework of density functional theory, within both the local density approximation and the generalized gradient approximation are presented. The composition effect on lattice constants, bulk moduli, band gaps, and effective masses is analyzed. The quasi-harmonic Debye model, using a set of total energy versus volume calculations obtained with the FP-LMTO method, is applied to study the thermal and vibrational effects. The temperature effect on the lattice parameters, thermal expansions, heat capacities, and Debye temperatures is determined from the non-equilibrium Gibbs functions. The microscopic origins of the bowing parameter were explained using the approach of Zunger and coworkers.