First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1-xBix alloys.

CONTEXT: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP1-xBix) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results. Electronic band structures at the above-mentioned concentrations are also determined. Likewise, the impact of the varying temperature and pressure on Debye temperature, heat capacity, and entropy is analyzed as well. Furthermore, elastic constants and related elastic moduli results are also computed. Our results show that alloys are stable and found to be in brittle nature. This is the first quantitative study related to ternary alloys (AlP1-xBix) at mentioned concentrations. We soon expect the experimental confirmation of our predictions. METHOD: The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.

Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1-x alloys.

The structural, electronic, elastic, and optical properties of ternary alloys GaPxBi1-x as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential linearized augmented plane wave method-based density functional theory. The potentials have been described by the generalized gradient and modified Becke-Johnson approximations. Results on lattice parameters, energy band gap, bulk modulus, elastic, and optical properties are reported. They are in good agreement with available theoretical and experimental data. Moreover, the dependence of structural and electronic properties on the composition has been analyzed. A deviation from linearity is observed for the lattice constant and the bulk modulus. In addition, the elastic constants and moduli were calculated and used to examine the mechanical stability. Both parts of dielectric-function and other optical parameters have been analyzed.

Structural, electronic and thermal properties of AlxGa1-xAs ternary alloys: Insights from DFT study.

In this research paper, we studied the structural, electronic and thermal properties of the zinc blende ternary alloys (AlxGa1-xAs) by the use of first-principles calculations based on FP-LAPW method (Full Potential Linear Augmented Plane Wave) within DFT (Density Functional Theory). Basically, the impact dependence of the lattice constants, band gaps, bulk moduli, heat capacities, Debye temperatures and mixing entropies on the composition x were investigated for different values of x (x = 0, 0.25, 0.5, 0.75, and 1). The computed ground state properties for the parent binary compounds are in reasonable agreement with the available experimental and theoretical results. It is shown that the lattice constant demonstrated a marginal deviation for AlxGa1-xAs alloy from Vegard's law. It was observed for the studied alloy that significant deviation of the bulk modulus from LCD (Linear Concentration Dependence). Moreover, it was found that the variation of the energy band gap as function of composition is linear via the mBJ approximation. The thermal parameters of these alloys were investigated by means of the quasi-harmonic Debye model.