Insight into the spin-polarized structural, electronic, and magnetic properties of Nd2GaO4 and Nd2InO4 compounds
Faculty of the Exact Sciences, Mustapha Stambouli University of Mascara, B.P. 305, 29000, Mascara, Algeria
2 Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
Accepted: 16 June 2022
Published online: 24 June 2022
The physical properties of Nd2GaO4 and Nd2InO4 Ruddlesden–Popper compounds such as: structural, electronic, and magnetic properties were calculated by applying the FP-LAPW + lo method (full-potential linearized augmented plane waves plus local orbitals), where this method was implemented in the WIEN2k package within spin-polarized density-functional theory (spin-DFT). The potential of exchange and correlation was treated for the structural properties by employing the generalized gradient approximation PBE-GGA. Furthermore, the PBE-GGA + U approximation is applied to describe the magnetic and the electronic properties of these compounds (U denotes the term of the Coulomb repulsion for “d” and “f” orbitals). For each alloy, several structural parameters are optimized at the equilibrium, like the bulk modulus (B0), the lattice constants (a0 and c0), and the first pressure derivative of the bulk modulus (B′). At equilibrium lattice parameters, the electronic properties of both Nd2GaO4 and Nd2InO4 compounds reveal that they are complete half-metallic materials. Both Nd2GaO4 and Nd2InO4 compounds show that they have an integer value of their total magnetic moment. The Nd atomic magnetic moment undergoes a reduction from its free space charge (4μB), and weak magnetic moments are generated on the nonmagnetic sites of Ga, In, O1, and O2.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022