Bulk moduli of PbS$_{x}$Se$_{1-x}$, PbS$_{x}$Te$_{1-x}$, and PbSe$_{x}$Te$_{1-x}$ from the combination of the $cB\Omega$ model with the modified Born theory compared to generalized gradient approximation

TL;DR

This paper presents a new method combining the $cB\Omega$ model with the modified Born theory to calculate the bulk moduli of certain lead chalcogenide alloys, aligning well with GGA results.

Contribution

The study introduces an alternative approach to determine bulk moduli by integrating the $cB\Omega$ model with the modified Born theory, providing results comparable to GGA calculations.

Findings

Results agree with GGA calculations

Method offers a thermodynamical alternative

Applicable to lead chalcogenide alloys

Abstract

The bulk moduli of PbS$_{x}$Se$_{1-x}$, PbS$_{x}$Te$_{1-x}$, and PbSe$_{x}$Te$_{1-x}$ have been recently determined [E. Skordas, Materials Science in Semiconductor Processing 43 (2016) 65-68] by employing a thermodynamical model, the so called $cB\Omega$ model, which has been found to give successful results in several applications of defects in solids. Here, we suggest an alternative procedure for this determination which combines the $cB\Omega$ model with the modified Born theory. The results are in satisfactory agreement with those deduced independently by the generalized gradient approximation approach.