Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe(M = Ga, In) chalcopyrite compounds.

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe and AuInTe.

Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP (X = Mg, Cd, and Zn) through First principle computation.

Context: The present study reports the properties of pressure-induced phase transition, electronic and optical of phosphides XSiP under pressure in chalcopyrite, sodium chloride (rock salt), and Wurtzite phases. The study shows the chalcopyrite phase as the most stable phase among the other studied phases. The obtained structural parameters in the chalcopyrite and rock-salt phases reasonably agree with the literature.

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

Context: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlPBi) 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.

Analysis of phase stability, elastic, electronic, thermal, and optical properties of ScYN via ab initio methods.

Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (ScYN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package.

Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPBi alloys.

The structural, electronic, elastic, and optical properties of ternary alloys GaPBi 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.

Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic MV (M: Pd, Pt) structures.

The full potential linearized augmented plane wave (FP-LAPW) method was used to investigate the ground states as well as the mechanical, electronic, magnetic and optical properties of MV (M: Pd, Pt) compounds. The generalized gradient approximation (GGA) of Perdew-Burke and Ernzerhof (PBE-GGA) is employed to treat the exchange-correlation potential for all the calculations except for structural properties where both Wu and Cohen generalized gradient approximation (WC-GGA) and Perdew and Wang local spin density approximation (LSDA) have been added. The cohesive energies, the formation enthalpies and the densities of states at the Fermi level N(E) show that the D0 structure is more stable than D0 and L1.

Phase stability and optoelectronic characteristics of BaBeS: a DFT-based simulation.

The structural stability and optoelectronic properties of the ternary BaBeS alloys along with the pure binary compounds BaS and BeS in the rock-salt (B1) and zinc-blende (B3) phases were investigated by the density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k package. The generalized gradient approximation of Wu and Cohen (WC-GGA) was used for the exchange-correlation potential (V) to compute the equilibrium structural parameters, lattice constant (a), and bulk modulus (B). In addition to the GGA approach, the modified Becke-Johnson potential of Tran and Blaha (TB-mBJ) scheme coupled with the spin-orbit interaction was used to calculate the band gap energies.

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 (AlGaAs) 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.

First principle calculations of structural, electronic, thermodynamic and optical properties of Pb(1-x)Ca(x)S,Pb(1-x)Ca(x)Se and Pb(1-x)Ca(x)Te ternary alloys.

Using first principles total energy calculations within the full potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic, thermodynamic and optical properties of Pb(1-x)Ca(x)S, Pb(1-x)Ca(x)Se and Pb(1-x)Ca(x)Te ternary alloys. The effect of composition on lattice parameter, bulk modulus, band gap, refractive index and dielectric function was investigated. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence were observed for the three alloys.