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    • FATIH AHMET CELIK

      Articles written in Bulletin of Materials Science

    • Volume 45 All articles Published: 16 June 2022 Article ID 0108

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

      FATIH AHMET CELIK

      More Details Abstract Fulltext PDF

      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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