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.

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.