article · International Journal of Quantum Chemistry
Computational modelling using density functional theory with Hubbard corrections has clarified the structural, electronic, and magnetic characteristics of four rubidium-based fluoride perovskites: RbCoF3, RbFeF3, RbMnF3, and RbVF3. Analysis of their total and partial densities of states identifies the specific atomic contributions of rubidium, cobalt, manganese, iron, vanadium, and fluorine to the valence and conduction bands. The results explain the origin of contrasting electronic states across the group. Specifically, RbCoF3 and RbFeF3 demonstrate half-metallic properties, whereas RbMnF3 and RbVF3 function as semiconductors. By detailing the magnetic behaviour and fundamental band structures of these compounds, the findings explain why changing the transition metal element shifts the fundamental electronic profile from semiconducting to half-metallic.
Perovskite materials display diverse physical properties that can be adjusted by altering their chemical constituents. Demonstrating how substituting specific transition metals transforms a material from a semiconductor into a half-metal helps researchers understand the basic physics governing charge and spin. Such theoretical insight provides a foundational guide for identifying candidate materials suitable for specialized energy or electronics technologies.
The abstract does not indicate a clear application pathway beyond describing the compounds as solar perovskites. This work represents early-stage, computational materials modelling. Device manufacturers or spintronics developers would require experimental synthesis, stability testing, and functional device fabrication before any practical commercial utility could be established.
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Abstract 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 RbXF 3 (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 RbXF 3 (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF 3 (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 RbVF 3 (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF 3 and RbFeF 3 are half‐metallic, while the materials RbMnF 3 and RbVF 3 exhibit a semi‐conductor behavior.
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DOI: 10.1002/qua.27341
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