The double perovskite multiferroic materials Bi2FeCrO6 have a more remarkable improvement in magnetoelectricity, photovoltaic, and photocatalysis performance than BiFeO3. The novel double perovskite multiferroic materials In2FeX (X = V, Cr, Mn, Co, and Ni) O6 are designed to achieve superior performance (e.g., in ferroelectricity and magnetism photovoltaic and photocatalysis) by density functional theory. The calculation results show that In2FeXO6 (X = V or Cr) O6 could be metastable multiferroic material with high ferroelectric polarization strength, and the ferroelectricity is driven by In-O ions interaction. In2FeVO6 has a suitable bandgap and produces high photoelectric conversion efficiency as excellent ferroelectric photovoltaic materials. In2FeVO6 also absorbs visible light to drive water splitting to produce hydrogen under tensile strain by analyzing the band edge position. These calculation results could guide realizing considerable ferroelectric polarization strength, high photovoltaic performance, and photocatalytic hydrolysis hydrogen production.
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