Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals

Main physical characteristics such as crystal, magnetic and electronic structures of cerium-based cubic perovskites CeTmO 3 compounds [Tm 3+ = Sc, Ti, V] are systematically investigated via the first-principles computations. Full-potential linear augmented plane wave (FPLAPW) with the local density approximation (LDA) and generalized gradient approximation (GGA) under two functionals, Perdew–Burke–Ernzerhof (PBE-GGA) and Wu–Cohen (WC-GGA), based on the density functional theory (DFT), are executed in the Wien2k-19.1 package. In addition, the correlated functional (GGA+U) is utilized to compute the magnetic and electronic structures. The optimized parameters confirm the cubic structures of CeTmO 3 compounds with space group Pm-3m, no. 221, and the obtained lattice constants are in good agreement with the available experimental and DFT values. The electronic band structures, density of states (DOS) and charge density computed by LDA, PBE-GGA and WC-GGA reveal the metallic nature of the investigated CeTmO 3 compounds, except for [Tm 3+ = Sc] structure, which exhibits half-metallic (HM) characteristic. Besides, all FPLAPW functionals provide nearly similar results of crystal structures and DOSs, as well as spin magnetic moments, confirms that the CeTmO 3 compounds are ferromagnetic (FM) metals. GGA+U results reveal HM nature for [Tm 3+ = Sc, V] perovskites, whereas a semimetallic character is detected in [Tm 3+ = Ti] state. The 2D and 3D electronic charge density designs in [100] plane indicate the existence of ionic bonding among (O 2− –Ce 3+ –O 2− ) and (O 2− –Tm 3+ –O 2− ) bonds to construct all CeTmO 3 crystals. The results of present investigations show the potential utilizations of these HM–FM materials with high Curie temperature ( T C ) in spintronics devices.