In this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi-conductor (SM) and half-metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the physical properties of the RbXF₃ (X = Co, Mn, Fe or V) perovskite materials. The generalized gradient approximation introduced by Perdew–Burke and Ernzerhof (GGA-PBE) with Hubbard correction has been used for modeling the physical properties of the RbXF₃ (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF₃ (X = Co, Mn, Fe or V) material have been illustrated and discussed. In addition, the contribution of the different elements: Rb, Co, Mn, Fe, V and F, has been investigated revealing the most contributing ones in the valance and conduction bands. The magnetic behavior of the studied solar perovskites RbVF₃ (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF₃ and RbFeF₃ are half-metallic, while the materials RbMnF₃ and RbVF₃ exhibit a semi-conductor behavior.

中文翻译：

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钙钛矿材料 RbXF3（X = Co、Mn、Fe 或 V）中半导体和半金属行为的起源：GGA + U 方法

在本文中，我们利用密度泛函理论（DFT）研究和讨论了 RbXF3（X = Co、Mn、V 或 Fe）钙钛矿材料的结构和电子特性。此外，还概述了半导体（SM）和半金属（HM）字符的起源。密度泛函理论（DFT）已被应用于说明RbXF ₃（X = Co、Mn、Fe或V）钙钛矿材料的物理性质。Perdew–Burke 和 Ernzerhof (GGA-PBE) 引入的带有 Hubbard 校正的广义梯度近似已用于对 RbXF ₃（X = Co、Mn、V 或 Fe）钙钛矿化合物的物理性质进行建模。_{对每种太阳能钙钛矿 RbVF 3} (X = Co、Mn、Fe 或 V) 材料的总态密度和部分态密度进行了说明和讨论。此外，还研究了不同元素的贡献：Rb、Co、Mn、Fe、V 和 F，揭示了价带和导带中贡献最大的元素。概述了所研究的太阳能钙钛矿 RbVF ₃ （X = Co、Mn、Fe 或 V）材料的磁性行为。研究发现钙钛矿RbCoF ₃和RbFeF ₃是半金属，而材料RbMnF ₃和RbVF ₃表现出半导体行为。