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Electronic structure of two-dimensional-layered PbTiO$_3$ perovskite crystal: an extended tight-binding study based on DFT
Volume 45 Published: 16 June 2022 Article ID 0108
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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.
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Author Affiliations
- Faculty of Arts and Sciences, Physics Department, Bitlis Eren University, 13000 Bitlis, Turkey
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Dates
- Published
- 16 June 2022
- Manuscript received
- 13 December 2021
- Accepted
- 9 February 2022
- Final version published online
- 16 June 2022
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Bulletin of Materials Science
Volume 46, 2023
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