Elastic and vibrational properties of alpha and beta-PbO

TL;DR

This study uses advanced density functional methods to analyze the structural, electronic, and vibrational properties of alpha and beta-PbO, emphasizing the importance of London dispersion interactions and validating results against experimental data.

Contribution

Introduces new Grimme's dispersion parameters for Pb and O atoms, improving the accuracy of PbO phase property predictions.

Findings

Structures and vibrational frequencies align well with experimental data.

Dispersion interactions are crucial for interlayer stability.

Validated computational methods with plane wave calculations.

Abstract

The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme's approach, in which new parameters for Pb and O atoms have been developed. Both gradient corrected and hybrid functionals have been adopted using Gaussian-type basis sets of polarized triple zeta quality for O atoms and small core pseudo-potential for the Pb atoms. Basis set superposition error (BSSE) has been accounted for by the Boys-Bernardi correction to compute the interlayer separation. Cross check with calculations adopting plane waves that are BSSE free have also been performed for both structures and vibrational frequencies. With the new set of proposed Grimme's type parameters structures and dynamical parameters for both PbO phases are in good agreement with experimental data.