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

TL;DR

This study uses first-principles calculations to analyze the crystal, magnetic, and electronic properties of CeTmO3 perovskites, revealing their metallic and half-metallic behaviors and ferromagnetism, with results consistent across different computational functionals.

Contribution

It provides a systematic first-principles investigation of CeTmO3 perovskites, highlighting their structural, electronic, and magnetic properties with high accuracy.

Findings

CeTmO3 compounds are cubic and metallic.

CeScO3 is a half-metallic ferromagnet.

Results are consistent across different DFT functionals.

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.