Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF$_3$ (B= Ca, Mg or Zn): DFT and TDDFT Studies
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866909290115104768 |
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| author | Idrissi, S. Jabar, A. Labrim, H. Bahmad, L. Benyoussef, S. |
| author_facet | Idrissi, S. Jabar, A. Labrim, H. Bahmad, L. Benyoussef, S. |
| contents | In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations under the mBJ-GGA approximation. In addition, we applied the norm-conserving pseudo-potentials without spin-orbit coupling (SOC) approximations. In addition, we used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) to deduce the physical properties of these alloys. Moreover, the Time-Dependent Density Functional Theory (TDDFT) method has been performed to deduce the optical properties, in an excited state, of the studied Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_09161 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF$_3$ (B= Ca, Mg or Zn): DFT and TDDFT Studies Idrissi, S. Jabar, A. Labrim, H. Bahmad, L. Benyoussef, S. Materials Science In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations under the mBJ-GGA approximation. In addition, we applied the norm-conserving pseudo-potentials without spin-orbit coupling (SOC) approximations. In addition, we used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) to deduce the physical properties of these alloys. Moreover, the Time-Dependent Density Functional Theory (TDDFT) method has been performed to deduce the optical properties, in an excited state, of the studied Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) materials. |
| title | Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF$_3$ (B= Ca, Mg or Zn): DFT and TDDFT Studies |
| topic | Materials Science |
| url | https://arxiv.org/abs/2408.09161 |