Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3

TL;DR

This study uses ab initio methods to analyze the structural, elastic, and electronic properties of tetragonal PbZr0.5Ti0.5O3, providing theoretical insights consistent with experimental data and exploring strain effects on mechanical properties.

Contribution

It presents first-principles calculations of PbZr0.5Ti0.5O3's properties, including lattice parameters, bulk modulus, and electronic structure, with a focus on strain influence.

Findings

Lattice parameters agree with experimental data.

Bulk modulus is 170 GPa.

Band gap ranges from 2.1 to 3.5 eV.

Abstract

Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient approximation. The calculated equilibrium lattice parameters remain in a good agreement with the available experimental data. The bulk modulus obtained from the Birch-Murnaghan equation of state is calculated as B0=170 GPa, and the gap energy Eg=2.1 eV-3.5 eV. The some differences between calculated and nominal charges exist for all atoms. The biggest ones are on the Pb ions. They are caused by hybridization of the Pb 6s and O 2p states. The influence of the strain on the averaged over directions Young modulus in the 0.1%-0.3% range was studied.