Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO₃ by Applying Hubbard Potential Correction.

ABSTRACT: We have performed a systematic study resulting in detailed information on the structural, electronic and optical properties of the cubic (Pm3¯m) and tetragonal (P4mm) phases of PbTiO₃ applying the GGA/PBE approximation with and without the Hubbard U potential correction. Through the variation in Hubbard potential values, we establish band gap predictions for the tetragonal phase of PbTiO₃ that are in rather good agreement with experimental data. Furthermore, the bond lengths for both phases of PbTiO₃ were assessed with experimental measurements, confirming the validity of our model, while chemical bond analysis highlights the covalent nature of the Ti-O and Pb-O bonds. In addition, the study of the optical properties of the two phases of PbTiO

SUBMITTER: Derkaoui I 

PROVIDER: S-EPMC10304663 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature