Ab Initio Calculation of Structural, Electronic, Optical, and Elastic Properties of the Ternary Alloy YBi1–xPx with Their Binary Compounds YBi and YP

Abstract

In order to simulate the structural, electronic, optical and elastic properties of the ternary alloys YBi_1–xP_x as a function of phosphorus concentration in the sodium chloride (NaCl) phase, we employed the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, as implemented in the WIEN2K simulator. The potentials were obtained using the advanced Wu–Cohen generalized gradient (WC-GGA) and modified Becke–Johnson (mBJ) approximations. For the parent compounds YBi and YP, our calculated structural, electronic, and elastic properties align well with existing experimental and theoretical data. Furthermore, we reported and analyzed some predicted results about the ternary alloys YBi_1–xP_x including lattice constant, bulk modulus, band structure, real and imaginary parts of the dielectric function, elastic constants, shear modulus, anisotropy factor and Young’s modulus.