Abstract
ABSTRACT Based on the full-potential linearised augmented plane wave plus local orbitals (FP-L/APW + lo) method within the density functional theory (DFT), the structural, electronic, and magnetic calculations of the cubic oxide perovskite NdInO3 compound have been done under the generalised gradient approximation (GGA). The exchange and correlation (XC) potential is defined as GGA framework in the analyses of structural properties, while both GGA and GGA + U (U is the Hubbard correlation term) approximations are taken to treat the electronic and magnetic properties. It is found that ferromagnetic (FM) configuration is reported as the most stable ground state of the cubic NdInO3 material; however, the equilibrium lattice parameters such as lattice constant (a0 ), bulk modulus (B0 ), its first-pressure derivative (B’), and the minimum of total energy (E0 ) are given in paramagnetic (PM), ferromagnetic (FM), and anti-ferromagnetic (AFM) states. The spin-polarized electronic structure calculations (band structure and density of states) of the cubic oxide perovskite NdInO3 compound verify the half-metallic feature due to the spin-up case which has the metallic nature, whereas the spin-down case presents the semiconducting character. Moreover, the magnetic properties show the integer value of the total magnetic moment for the studied compound (3μB ), where it is manly contributed by Nd atoms with apparition of weak local magnetic moments in non magnetic In and O sites.
Published Version
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