ORIGINAL PAPER Study of Structural, Electronic, and Magnetic Properties of Cubic Lanthanide Based on Oxide Perovskite-Type NdGaO 3 Mohammed El Amine Monir 1 & Hadj Baltach 1 & Fouad El Haj Hassan 2 & Aicha Bahnes 3 & Zohra Bahnes 4 Received: 2 September 2018 /Accepted: 8 November 2018 # Springer Science+Business Media, LLC, part of Springer Nature 2018 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 NdGaO 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 3 compound, where the equilibrium lattice parameters (lattice constant (a 0 ), bulk modulus (B 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 3 oxide perovskite are studied under the platform of equilibrium lattice parameters; this investigation demonstrates the half-metallic behavior of the studied cubic NdGaO 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 3 compound is equal to 3 μ 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 3 compound is classified as a half-metallic ferromagnetic material. Keywords Cubic oxide perovskite NdGaO 3 . Electronic properties . Magneticproperties . Half-metallic behavior . FP-L/APW+lo 1 Introduction Half-metallic ferromagnetic (HMF) materials are the most at- tractive materials in this decade because their applications are extensively promising in spintronic devices [1]. The electronic behavior of half-metallic (HM) materials is described in two spin channels: the first has a metallic nature and the other is a semiconductor, leading to 100% spin polarization at the Fermi level (E F ). The epistemology of this field shows that the first prediction of the half-metallic ferromagnetism is performed on the electronic structure of half-Heusler alloys NiMnSb and PtMnSb [2]; this prediction has been published in 1983 by de Groot et al. [2]. Due to this initiative, many theoretical and experimental works have been done in different types of materials, such as perovskite alloys La 0.7 Sr 0.3 MnO 3 [3] and La 1-x Sr x O 3 [4]; double-perovskite Sr 2 FeMoO 6 [5]; metal ox- ides Fe 3 O 4 [6] and CrO 2 [7]; transition metal-doped pnictides and chalcogenides in zinc-blend structure Mn-doped GaAs, Cr- and Mn-doped AlN, V- and Cr-doped GeTe, and Mn- and Cr-doped ZnTe [8–15]; and full-Heusler compounds Co 2 MnSi [16] and Co 2 FeSi [17]. The aim of this prediction is focused on the study of struc- tural, electronic, and magnetic properties of cubic perovskite NdGaO 3 compound, using the accurate first-principles full- potential linearized augmented plane waves plus local orbitals (FP-L/APW+lo) method within the generalized gradient ap- proximation (GGA). In the literature, many studies on the orthorhombic NdGaO 3 compound have been realized, like the work of Marti et al. [18] that analyze the crystal structures * Mohammed El Amine Monir moniralpha29@gmail.com 1 Faculté des Sciences Exactes, Université Mustapha Stambouli de Mascara, B.P. 305, 29000 Mascara, Algeria 2 Université Libanaise, EDST- PRASE, Beirut, El-Hadath, Lebanon 3 Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3M), Département de Physique, Faculté des Sciences Exactes et Informatique, Université Abdelhamid Ibn Badis de Mostaganem, 27000 Mostaganem, Algeria 4 SEA2M Laboratery, Abdelhamid Ibn Badis University of Mostaganem, 27000 Mostaganem, Algeria Journal of Superconductivity and Novel Magnetism https://doi.org/10.1007/s10948-018-4938-7