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

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          Abstract

          Main physical characteristics, crystal, magnetic and electronic structures, of cerium-based perovskites CeTmO3 [Tm3+ = Sc, Ti, V] are systematically investigated via the first-principles computations. Full-potential linear augmented plane-wave with the local density approximation and generalized gradient approximation, under Perdew-Burke-Ernzerh and Wu-Cohen, based on DFT. The optimized crystal parameters indicate that the crystal of compounds can categorized under cubic structure (space group Pm-3m, no. 221), and their obtained lattice constants in good agreement with the available experimental values. The computed electronic band structures, density of states (DOS) and charge density reveal the metallic nature for CeTmO3, except for [Tm3+ = Sc], exhibits half-metallic characteristics. Besides, all functionals provide nearly similar results of crystal structures, DOSs as well as spin magnetic moments confirm that the CeTmO3 are ferromagnetic (FM) metals.

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          Author and article information

          Journal
          19 September 2020
          Article
          2009.09157
          22cf2349-3848-4862-89c4-72d2f25aea6f

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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          Custom metadata
          25 pages, 12 figures, 5 Tables
          cond-mat.mtrl-sci

          Condensed matter
          Condensed matter

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