First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu3-xMnxV4O12 (x=0, 1, 2 and 3) system

Structural, electronic, elastic and magnetic properties of CeCu3-xMnxV4O12 (x = 0, 1, 2 and 3) system have been carried out through DFT using GGA, GGA+U and HF potential. The investigation of structural optimization reveals that lattice parameters of the understudy system is reliable with the reported results and are increasing with the Mn substitution due to their greater atomic radii as compare to Cu atom. Both the cohesive energy and the enthalpy show that CeCu3V4O12 is the most thermodynamically stable among these compounds. When Mn is replaced by Cu in these compounds, not only it become semi-metals, but the host compound also changes from non-magnetic to anti-ferromagnetic and their electrical resistance provides further credence to their electronic behavior. Mechanical stability, anisotropy, and ductility are all demonstrated through the elastic characteristics of these compounds. Due to anti-ferromagnetic ductile nature of the Mn base compounds, it is expected that the compounds in the system may use for spintronic application and in magnetic cloaking devices.

Automated summary

The structural, electronic, elastic, and magnetic properties of the CeCu3-xMnxV4O12 (x = 0, 1, 2, and 3) system were investigated using DFT calculations with GGA, GGA+U, and HF potential. The results showed that the lattice parameters increased as Mn was substituted for Cu due to the larger atomic radii of Mn. CeCu3V4O12 was found to be the most thermodynamically stable compound. Substituting Mn for Cu led to the compounds becoming semi-metals and changing from non-magnetic to anti-ferromagnetic. The elastic characteristics demonstrated mechanical stability, anisotropy, and ductility in these compounds. The anti-ferromagnetic ductile nature of the Mn base compounds suggests their potential use in spintronic applications and magnetic cloaking devices.