Study of Structural, Electronic, and Magnetic Properties of Cubic Lanthanide Based on Oxide Perovskite-Type NdGaO3

Abstract

Based on the density functional theory (DFT), the full-potential linearized augmented plane wave with local orbital (FP-L/APW+lo) technique is now employed in this approach to understand the structural, electronic, and magnetic properties of simple cubic oxide perovskite NdGaO3 compound. In all this investigation, the exchange-correlation (XC) energy is selected in the framework of spin-polarized generalized gradient approximation (spin-GGA). The structural analysis unveils that the ferromagnetic (FM) phase is the stable ground state of the cubic NdGaO3 compound, where the equilibrium lattice parameters (lattice constant (a0), bulk modulus (B0), and its first pressure derivative (B′)) are determined in both FM and paramagnetic (PM) phases. The spin-polarized electronic properties (band structure and density of states) of the cubic NdGaO3 oxide perovskite are studied under the platform of equilibrium lattice parameters; this investigation demonstrates the half-metallic behavior of the studied cubic NdGaO3 compound because the spin-up case displays the metallic nature, whereas the semiconducting character is observed in spin-down case. The magnetic properties reveal that the total magnetic moment of the cubic NdGaO3 compound is equal to 3 μB and its contribution is mostly generated by Nd atoms, whereas feeble local magnetic moments are installed in non-magnetic Ga and O sites. Through the electronic and magnetic results, we conclude that the cubic perovskite NdGaO3 compound is classified as a half-metallic ferromagnetic material.