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- W3124340156 abstract "In the present work, first-principle theory using the functional density theory (DFT) was used in the ABINIT software package using the PBE pseudopotential (norm-conserving pseudopotentials). To determine the structural parameters such as lattice constant, Bulk modules, and energy formation, for the TiO2 anatase phase doped with substitutional and interstitial nickel impurity, oxygen vacancies (VO) are also included in the present work. For this study, the 2x1x1 supercells with 24 atoms and 2x2x1 with 48 atoms were used. Different types of Ni dopants and oxygen vacancies were considered for energy formation using the 2x2x1 supercell. Our results show that the values of network parameters, minimum energy, and Bulk modulus remain constant with the supercell's growth. With the inclusion of Ni in the supercell substituting the Ti-ions, the unit cell volume (V) exhibits a decrease in agreement with ionic radii mismatch between Ti and Ni atoms. However, when entry as an interstitial form a significant increase is shown. The preliminary results of the energy of formation analyzed for the Ni defects show that it is more probable for an interstitial Ni than for a substitutional Ni." @default.
- W3124340156 created "2021-02-01" @default.
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- W3124340156 date "2020-11-23" @default.
- W3124340156 modified "2023-09-27" @default.
- W3124340156 title "A DFT study of structural and electronic properties of anatase TiO2 phase with Ni and oxygen vacancies impurities" @default.
- W3124340156 doi "https://doi.org/10.21826/viiiseedmol2020136" @default.
- W3124340156 hasPublicationYear "2020" @default.
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