Electronic, magnetic, and thermodynamic properties of orthorhombic CeScO3, CeTiO3, and CeVO3 using GGA and GGA+U

• Published in: Computational Condensed Matter Vol. 38
• Main Authors: Maskar, E., Lamrani, A. Fakhim, Es-Smairi, Adil, Louardi, Ahmed, Yvaz, A., Rai, D.P.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2024
• Subjects: CeMO3; DFT; Electronic structure; First-principles; Thermodynamic property; CeMO3; Electronic structure; DFT; Thermodynamic property; First-principles
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2023.e00873

The three samples of orthorhombic (Pnma) CeScO3, CeTiO3, and CeVO3 compounds have been studied by using DFT. To effectively analyse the structural, electronic, and thermodynamic properties of CeScO3, CeTiO3, and CeVO3, we employed the GGA and the GGA + U, which led to an efficient description of the band structure. The obtained equilibrium structure parameters are in excellent agreement with the experimental data. For extracting parameters like Cell volume, Debye temperature, Heat capacity, Entropy, and Thermal expansion coefficient, we have used the quasi-harmonic Debye approximation interfaced in the code Gibbs2. The results characterise the electrical and magnetic properties of CeScO3, CeTiO3, and CeVO3 quantitatively and qualitatively. [Display omitted] •The orthorhombic structure of CeMO3 (M = Sc, Ti, V) has been studied by using GGA and GGA + U.•We report the half-metallic ferromagnet behaviour of CeMO3 from DFT calculation.•GGA + U has enhanced the spin-down band gap, making the half-metallicity more plausible.•The calculated equilibrium lattice parameters are in excellent agreement with the experimental data.•The Cell volume, Debye temperature, Heat capacity, Entropy, and Thermal expansion coefficient are calculated based on the quasi-harmonic Debye approximation.