Arabian Journal for Science and Engineering https://doi.org/10.1007/s13369-020-04576-6 RESEARCH ARTICLE-PHYSICS First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO 3 Mehwish K. Butt 1 · Muhammad Yaseen 1 · Abdul Ghaffar 1 · Muhammad Zahid 2 Received: 30 December 2019 / Accepted: 24 April 2020 © King Fahd University of Petroleum & Minerals 2020 Abstract The structural, optoelectronic, magnetic, and elastic properties of cubic perovskite NdInO 3 have been analyzed by spin- polarized density functional theory. The computed values of total energies of the optimized systems reveal that ferromagnetic phase is energetically stable rather than paramagnetic phase of cubic NdInO 3 compound. Furthermore, the spin-polarized band structure and density of states elucidate the half metallic nature of the studied material due to a different response of both spin channels; spin-up electrons illustrate metallic character, while spin-down electrons display a direct band gap (M–M) semiconducting behavior. The elastic parameters indicate anisotropic and brittle characteristics; further, the total magnetic moment of the cubic NdInO 3 perovskite (3 μB) is mainly due to the Nd site with very feeble contribution of In and O atoms. The complete set of optical parameters demonstrate that cubic NdInO 3 is active in visible–ultraviolet region. Based on these results, NdInO 3 is categorized as a half metallic ferromagnetic compound, which might be used in spintronics and optoelectronic devices. Keywords DFT · Half metallic ferromagnetism · Optical properties · Elastic properties 1 Introduction Half metallic ferromagnetic materials (HMFM) have been of core interest since their discovery in 1983 [1]. These materi- als are very important due to their usage in tunnel junctions [2], extremely effectual magnetic sensors [3], and magnetic devices [4]. Furthermore, HMFM also play a crucial role in spintronics, because they exhibit metallic behavior in one spin channel and semiconducting or insulating character- istics in another spin channel which results in 100% spin polarization around the Fermi level [5, 6]. Meanwhile, per- ovskites have also attracted researchers of the modern era due to some unique properties such as colossal magneto resistance [7], ferromagnetism [8, 9], and high-temperature superconductivity [8], which make these compounds a can- didate of technological and industrial applications including B Muhammad Yaseen myaseen_taha@yahoo.com; m.yaseen@uaf.edu.pk 1 Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan 2 Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan transducers, solar cells, optoelectronics, memory devices, and spintronics [10–13]. Lanthanides-based cubic perovskites are interesting mem- bers of the half metallic ferromagnetic family. In a recent study, cubic NdGaO 3 is found to be a half metallic ferro- magnet. Hybridization between O-2p and Nd-4f orbitals is responsible for the possible origin of ferromagnetism [14]. Similarly, different other compounds like PrMnO 3 [15], dou- ble perovskites A 2 FeMO 6 (M  Mo, Re, and W) [16], binary compounds like ZnSe (V doped) [17], GeTe (Cr doped), and ZnTe (Cr and Mn doped) [18], perovskite alloys such as Sr 2 FeMoO 6 [19], and La0.7Sr 0.3 MnO 3 [20] have been studied theoretically to disclose their half metallic ferro- magnetic nature by DFT. In addition, Rashid et al. [21] studied the electromagnetic and thermoelectric properties of XVO 3 (X  Ba, La) compounds using first principle calculations and declared these materials as half metallic ferromagnets. Sandeep et al. [22] theoretically determined the magneto-electronic properties of EuAlO 3 and predicted its half metallic nature. Moreover, Dan Li et al. [23] evalu- ated the change in structural and optoelectronic properties of rhombohedral NdAlO 3 as a result of pressure variations, and Yang et al. [24] analyzed the optical and structural properties of 0.5NdAlO 3 –0.5CaTiO 3 by DFT. 123