Study of Structural, Electronic, and Magnetic Properties of Cubic Lanthanide Based on Oxide Perovskite-Type NdGaO{sub 3}
- Université Mustapha Stambouli de Mascara, Faculté des Sciences Exactes (Algeria)
- Université Libanaise, EDST- PRASE (Lebanon)
- Université Abdelhamid Ibn Badis de Mostaganem, Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3M), Département de Physique, Faculté des Sciences Exactes et Informatique (Algeria)
- Abdelhamid Ibn Badis University of Mostaganem, SEA2M Laboratery (Algeria)
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 NdGaO{sub 3} 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 NdGaO{sub 3} compound, where the equilibrium lattice parameters (lattice constant (a{sub 0}), bulk modulus (B{sub 0}), 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 NdGaO{sub 3} oxide perovskite are studied under the platform of equilibrium lattice parameters; this investigation demonstrates the half-metallic behavior of the studied cubic NdGaO{sub 3} 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 NdGaO{sub 3} compound is equal to 3 μ{sub B} 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 NdGaO{sub 3} compound is classified as a half-metallic ferromagnetic material.
- OSTI ID:
- 22921183
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 7; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-Principle Studies of Ferrimagnetic Double Perovskite Ca{sub 2}FeMoO{sub 6} Compound
Theoretical Investigation of Half-Metallic Ferromagnetism in Sodium-Based Fluoro-perovskite NaXF{sub 3} (X = V, Co)