A DFT study on the structural, elastic and phonons properties of YP1-xSbx alloys

Using the first principal calculation in this work, we present a theoretical search of structural, elastic and dynamical properties of the YP1-xSbx alloys using the DFT, where (x) is the concentration of Sb changed between 0 and 1 (x=0, 0.25, 0.5, 0.75 and 1) within the generalized gradient approximation. Firstly, the effect of adding the composition Sb on the lattice parameter is studied and compared with the Vegard's law. We have studied the mechanical criteria stability by the elasticity coefficient. Through the linear response theory, we calculated the frequency modes along with the high symmetry points with the addition of Sb concentration. The Born effective charges and both dielectric constant; static and electronic with the concentration of Sb are evaluated.

Automated summary

This study theoretically investigated the structural, elastic, and dynamical properties of YP1-xSbx alloys using DFT, focusing on the effect of Sb concentration on lattice parameter, mechanical stability, and frequency modes. Born effective charges and dielectric constants were also evaluated with varying Sb concentration.