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.