Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations

• Published in: Solid state communications Vol. 168; pp. 6 - 10
• Main Authors: Bouadjemi, B., Bentata, S., Abbad, A., Benstaali, W., Bouhafs, B.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.08.2013; Elsevier
• Subjects: A. Semiconductors; C. Cubic; Condensed matter: electronic structure, electrical, magnetic, and optical properties; D. Electronic structure; E. First-principles; Exact sciences and technology; Magnetic properties and materials; Magnetotransport phenomena, materials for magnetotransport; Manganites; Physics; C. Cubic; E. First-principles; D. Electronic structure; A. Semiconductors; Semiconductor materials; Praseodymium Manganites; Ferromagnetic materials; Perovskites; Electronic density of states; Coulomb interaction; Charge density; Density functional method; Semimetals; Generalized gradient approximation; Ferromagnetism; Spintronics
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2013.06.008

The structural, electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics. •The electronic structures and properties of Cubic perovskites PrMnO3 were calculated.•Semi-metallic ferromagnetic character is observed in GGA.•Half-metallic ferromagnetic ground state for PrMnO3 in GGA+U is depicted.•The GGA method is not enough to reproduce the half metallic behavior on cubic perovskites PrMnO3.