Herein, we report the thermodynamic stability, magnetic properties and electronic structure of hypothesized quadruple perovskite CaCu₃Fe₂V₂O₁₂ based on first-principles calculations. Our calculations indicate that CaCu₃Fe₂V₂O₁₂ could be synthesized under high-temperature and high-pressure condition, similar to the counterparts CaCu₃Fe₂Nb₂O₁₂ and CaCu₃Fe₂Ta₂O₁₂. Electronic structure analyses demonstrate that CaCu₃Fe₂V₂O₁₂ is a ferrimagnetic semiconductor with the saturated magnetic moment of ~6.94 μ_B f.u.⁻¹, which is mainly originated from the antiferromagnetic coupling between A′-site Cu and B-site Fe. More importantly, direct bandgaps are found in both spin-channels, making it a potential candidate in photovoltaics.

在此，基于第一性原理计算，我们报告了假设的四方钙钛矿CaCu ₃ Fe ₂ V ₂ O ₁₂的热力学稳定性，磁性和电子结构。我们的计算表明，CaCu ₃ Fe ₂ V ₂ O ₁₂可以在高温和高压条件下合成，类似于CaCu ₃ Fe ₂ Nb ₂ O ₁₂和CaCu ₃ Fe ₂ Ta ₂ O ₁₂。电子结构分析表明，CaCu ₃的Fe ₂ V ₂ ö ₁₂是一个铁磁性半导体用〜6.94μ的饱和磁矩_乙福^-1，这主要是源于A'-现场Cu和B位的Fe之间的反铁磁耦合。更重要的是，在两个自旋通道中都发现了直接带隙，使其成为光伏的潜在候选者。