• Electronic structure of two-dimensional-layered PbTiO$_3$ perovskite crystal: an extended tight-binding study based on DFT

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/045/0108

• # Keywords

PbTiO$_3$; electronic properties; extended tight binding; DFT.

• # Abstract

The electronic structure of bulk and slab PbTiO$_3$ perovskite crystal for different layers are investigated using extended-tight binding calculations (GFN1-xTB) with self-consistent charge calculations based on density functional theory. The band structure is calculated for bulk PbTiO$_3$, and the bandgap is determined as 4.3 eV which is in good agreement with experimental data. The bandgaps of slab PbTiO$_3$ for (001) surfaces with five layers from n = 2 to n = 6 are calculated as 2.35, 2.49, 2.65, 2.77 and 2.83 eV, respectively. These results are compared with previous quantum mechanics calculations. Also, the total and partial density of states for five layers with (001) surface and the surface formation energies of slab PbTiO$_3$ are discussed.

• # Author Affiliations

1. Faculty of Arts and Sciences, Physics Department, Bitlis Eren University, 13000 Bitlis, Turkey

• # Bulletin of Materials Science

Volume 46, 2023
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020