Search for half-metallic ferromagnetism in orthorhombic Ce(Fe/Cr)O3 perovskites

• Published in: Solid state communications 2016-02, Vol.228, p.36-42
• Main Authors: Abbad, A., Benstaali, W., Bentounes, H.A., Bentata, S., Benmalem, Y.
• Format: Article
• Language: English
• Subjects: A. Perovskites; C. Orthorombic; D. Electronic structure; E. First-principles
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2015.12.005

The full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory within the GGA and GGA+U, is used to investigate the structural, magnetic and half-metallic properties of the Pnma orthorhombic Cerium orthoferrite (CeFeO3) and Cerium orthochromite (CeCrO3). The calculated densities of states presented in this study identify the metallic behavior CeFeO3 when we use the GGA scheme, whereas when we use the GGA+U, we see that its exhibits half-metallic character with an integer magnetic moment of 24μB per formula unit at its equilibrium volume. CeCrO3 is half-metallic for both approaches and of n type conductivity for GGA but p type conductivity for GGA+U. It is found that the majority of the magnetic moments of both compounds originate from the cerium sites since the f states of Ce are spin polarized. From the band structure and the densities of states analysis, we find that CeCrO3 and CeFeO3 are strong candidates for spintronic applications. •Electronic and magnetic properties of Orthorhombic perovskite CeFeO3 and CeCrO3 were calculated.•FPLAPW method based on the DFT within the GGA and GGA+U is used.•CeCrO3 is half-metallic for both approaches GGA and GGA+U.•CeFeO3 exhibits half-metallic character in GGA+U but it is metallic with GGA.•CeCrO3 and CeFeO3 are strong candidates for spintronic applications.