钠基立方氟钙钛矿NaBF$_3$（B= Ca、Mg或Zn）的物理性质：DFT与TDDFT研究
Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF$_3$ (B= Ca, Mg or Zn): DFT and TDDFT Studies
AI总结：
本研究采用DFT（含mBJ-GGA、GGA-PBE近似及模守恒赝势）与TDDFT方法，系统探究钠基立方氟钙钛矿NaBF₃（B为Ca、Mg、Zn）的结构、电子及激发态光学性质。
摘要：
本工作采用DFT和TDDFT方法，研究钠基立方氟钙钛矿NaBF$_3$（B= Ca、Mg或Zn）的结构、电子与光学性质。我们在mBJ-GGA近似下开展密度泛函理论（DFT）计算，采用无自旋轨道耦合（SOC）近似的模守恒赝势，还使用Perdew-Burke-Ernzerhof广义梯度近似（GGA-PBE）推导这些合金的物理性质。此外，我们运用含时密度泛函理论（TDDFT）方法，推导了所研究的钠基立方氟钙钛矿NaBF$_3$（B= Ca、Mg或Zn）材料激发态下的光学性质。
英文摘要：
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.
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