Magnetic properties of Perovskite Oxide, Nd₁-ₓCeₓCoO₃ with different percents of composition where X =0%, 0.25%, 0.50%, and 0.75%

Abstract

A Rare-earth cobalt oxide has been widely studied due their interesting electrical properties and magnetic. The mechanism of electrical conduction and insulation of the observed transition metals has been reported for several years. In this research, the magnetic properties of perovskite material ReCoO₃ were analyzed by theoretical study with 0%, 0.25%, 0.50% and 0.75% doped of cerium atom. The all calculation was done by using the Density Functional Theory (DFT) with computational method by using Quantum Expresso Program. The all doping compound were found to be stable in cubic crystal structure compared to the other possible structure which is orthorhombic. The lowest the total energy on each percent of doped, the stable the structure of the new compound was created. The properties of parent compounds changed when 0.75% of Cerium atom is doped into the compound materials. Parent compound material shows properties as ferromagnetic materials. NdCoO3 with 0.25% and 0.5% of Ce dopant shows the properties anti-ferromagnetic materials while NdCoO₃ with 0.70% of Ce dopant shows the properties as ferromagnetic materials. The increasing pattern of total energy with the increase of dopant percentage indicates that when there is a lot of electron, the energy will be higher and the atomic structure will not be in stable state. The Fermi energy level was dropped when the percentage of doping for each compound increased. The decreasing of Fermi energy versus dopant percentage indicates low energy required for electrons to excite to conduction band, which shows the materials tend to be more metallic as the dopants percentage increase.