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We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ZnO and their alloy. The full-potential muffin-tin orbitals (FP-LMTO) method was employed within density functional theory (DFT) based on local density Approximation (LDA), and generalized gradient approximation (GGA). We analyze composition effect on lattice constants, bulk modulus, band gap and effective mass of the electron. Using the approach of Zunger and coworkers, the microscopic origins of band gap bowing have been detailed and explained. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.
We study the structural, elastic and electronic properties of perovskite
insulator LaAlO3 using two different methods: the full-potential linearized augmented plane
wave method and the
pseudo-potential plane wave scheme in the frame of generalized gradient
approximation and local density approximation GGA + mBJ. We have evaluated the
ground state quantities. Also, we have presented the results of the band
structure and densities of states. These results are in favourable
agreement with previous theoretical works and the existing experimental data.
To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.