Spin-polarized electronic and magnetic properties of Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds

The first principle calculations on the structural, electronic structure as well as the magnetic properties of Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds were accomplished by using the full-potential linearized augmented plane waves with local orbitals (FP-LAPW + lo) method within the spin-polarized density functional theory (spin-DFT) and implemented in the WIEN2k package. The exchange and correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural properties. Moreover, the PBE-GGA + U approximation (where U is the Hubbard correlation term) is used to treat "d" and "f" electrons for the electronic and magnetic properties of these compounds. The equilibrium structural parameters such as: lattice constants (a(0) and c(0)), bulk modulus (B-0) and the first pressure-derivative of bulk modulus (B'), are optimized for all these alloys. The calculations of the electronic properties for the Ruddlesden-Popper Nd2MO4 (M = Sc and Y) compounds at their equilibrium lattice parameters disclose that the both compounds are half-metallic materials. The magnetic properties show that the total magnetic moment for the two Nd2ScO4 and Nd2YO4 compounds is found in integer value. The magnetic moment of Nd is reduced from its free space charge value of 4(mu B), whereas small magnetic moments are produced on the nonmagnetic O1 and O2 sites.