Density functional theory (DFT) investigation on the structure and electronic properties of the cubic perovskite PbTiO3

This paper describes how to build models of PbTiO3 crystal in the material studio and how to do CASTEP calculation. This article focuses on discussing the best CASTEP calculation and pseudopotential, and analyzing the structure and properties of PbTiO3, namely the band structure and density of states (DOS). The calculated results are in good agreement with the experimental ones. The purpose of this paper is to prove the feasibility and accuracy of calculation.

Graphical abstract.Figure optionsDownload full-size imageDownload high-quality image (157 K)Download as PowerPoint slideHighlights► In this study we study the molecular structures and electronic properties of PbTiO3. ► We examine the performance of the different DFT and plane-wave pseudopotential methods. ► We conclude that GGA/PBE are good method for predicting the structure and properties of PbTiO3.