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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2408.09161 |
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Table of 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.