Ferrimagnetic semiconductor of CaCu3Fe2V2O12 with direct bandgap

Abstract 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 μB 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.