The Substitution Effects on Structural and Electronic Parameters of PbTe–Based Solid Solutions

Abstract

<jats:p>Calculations by ab initio methods of equilibrium positions of atoms in the structure, electron density distribution, total energy and frequencies and intensities of infrared vibrational spectra of binary and ternary compounds based on lead chalcogenides. The calculations were performed within the framework of approximations of the density functional theory using the Beke-Lee-Young-Parr exchange-correlation functional (B3LYP) and the Stevens-Bash-Kraus-Jason-Kundari basis set (SBKJC).</jats:p>