Abstract
Cu substituted calcium manganate quaternary perovskites Ca(Mn3−xCux)Mn4O12 (x = 0, 1.5 and 3) are investigated using GGA+U and GGA+mBJ potentials in the frame work of density functional theory. The structural properties are found consistent with experiments. The thermodynamic stability of these compounds are investigated through cohesive energy and enthalpy of formation. Bands profiles calculations reveal that due to Cu substitution the electronic phase transition occur from half metallic to semiconductor. CaMn3Mn4O12 and Ca(Mn1.5Cu1.5)Mn4O12 are half-metals while CaCu3Mn4O12 is a narrow bandgap semiconductor with bandgap values of 1.3 eV for spin up and 0.45 eV for spin down channels, respectively. Optical properties show that CaCu3Mn4O12 is a good dielectric material with optical band gap 0.53 eV, and could be used in optoelectronic devices in the infrared region of the electromagnetic spectrum. Magnetic susceptibilities show that Cu substitution alters magnetic phase transition from anti-ferromagnetic (AFM) to ferromagnetic (FM). CaMn3Mn4O12 and Ca(Mn1.5Cu1.5)Mn4O12 are AFM with TN 125 K and 75 K, respectively while CaCu3Mn4O12 is FM with TC = 300 K and are consistent with the experiments. Thermoelectric properties show that CaCu3Mn4O12 is a good candidate for thermoelectric applications. Seebeck coefficient of CaCu3Mn4O12 is − 3.36 × 10−24 V/K and figure of merit is 0.27.
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Shadab, S., Ali, Z., Mehmood, S. et al. Optoelectronic, magnetic and thermoelectric properties of copper substituted calcium manganate quaternary perovskites. Opt Quant Electron 55, 856 (2023). https://doi.org/10.1007/s11082-023-05128-6
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DOI: https://doi.org/10.1007/s11082-023-05128-6