Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF$_3$ (B= Ca, Mg or Zn): DFT and TDDFT Studies

TL;DR

This study investigates the structural, electronic, and optical properties of sodium-based cubic fluoro-perovskites NaBF3 (B=Ca, Mg, Zn) using DFT and TDDFT methods, providing insights into their potential applications.

Contribution

It applies DFT and TDDFT calculations to analyze the properties of NaBF3 perovskites, which is novel for these specific materials.

Findings

Electronic properties characterized under GGA-PBE

Optical properties deduced using TDDFT in excited states

Structural properties analyzed with mBJ-GGA approximation

Abstract

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.