First-principles calculations to investigate physical properties of three magnetic sub lattice CaCu3Mn4-xIrxO12 (x=0, 2 and 4) system via symmetry evaluation

Structural, electronic, elastic and magnetic properties of CaCu3Mn4-xIrxO12 (x = 0, 2 and 4) along with the optical properties of CaCu3Mn4O12 perovskites have been carried out in the framework of density functional theory (DFT). The investigation of structural optimization reveals that CaCu3Mn2Ir2O12 is stable in Pn-3 space group and CaCu3Mn4O12 and CaCu3Ir4O12 perovskites are stable in Im-3 space group. The cohesive energy and enthalpy of formation reveal the stability of these compound and shows that CaCu3Mn2Ir2O12 is more stable than the rest compounds. Substitution of Ir by Mn not only transforms these compounds from semiconductor to metallic nature but also transform the host compound from ferrimagnetic to anti-ferromagnetic via spin glass state. The DFT electronic behavior is also supported by the electrical resistivity. Elastic properties demonstrate the mechanical stability, anisotropic and ductile nature of these compounds. The optical properties indicate that CaCu3Mn4O12 is optically active for infrared electromagnetic radiations and could be used in optical devises. The ferrimagnetic ductile nature of CaCu3Mn4O12, spin glass and anti-ferromagnetic nature of CaCu3 Mn2Ir2O12 and CaCu3Ir4O12 makes these perovskites suitable candidates for spintronic and magnetic cloaking applications.

Automated summary

The structural, electronic, elastic, and magnetic properties of CaCu3Mn4-xIrxO12 (x = 0, 2, and 4) and the optical properties of CaCu3Mn4O12 perovskites were investigated using density functional theory (DFT). The results showed that CaCu3Mn2Ir2O12 is stable in Pn-3 space group, while CaCu3Mn4O12 and CaCu3Ir4O12 perovskites are stable in Im-3 space group. Substituting Ir with Mn not only changes the compounds from semiconductor to metallic, but also transforms the host compound from ferrimagnetic to anti-ferromagnetic via a spin glass state. The elastic properties demonstrate the mechanical stability, anisotropic nature, and ductility of these compounds, while the optical properties indicate their potential use in infrared optical devices.