First-principles investigation on the mechanical and electronic properties of novel Pb1−xCexY alloys (Y = S, Se, and Te): an ab initio study

Abstract

The first-principles full-potential linearized augmented plane-waves with local orbitals approximation within the density functional theory is used to treat in detail the structural, elastic, and electronic properties of new Pb1−xCexY (Y = S, Se, and Te) alloys at different concentrations (x = 0.25, 0.50, and 0.75). The generalized gradient approximation of calculations show that the ground stable state of Pb1−xCexY alloys is in rock-salt structure, where the equilibrium structural parameters such as, lattice constant, bulk modulus, and its first pressure derivative are performed and compared to the previous theoretical and experimental data. The elastic study is considered to determine the elastic moduli C11, C12, and C44 of the cubic crystal. Through the obtained results of the elastic moduli, the derivative mechanical moduli including Young’s modulus, shear modulus, Poisson’s ratio, Kleinman parameter, and anisotropy factor are calculated in the fact to demonstrate the mechanical stability of these alloys. The nature of the electronic structure of these studied alloys is characterized with the help of the band structure and the density of states plots.