Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

• Published in: European physical journal plus 2018-03, Vol.133 (3), p.87, Article 87
• Main Authors: Tariq, Saad, Saad, Saher, Jamil, M. Imran, Sohail Gilani, S. M., Mahmood Ramay, Shahid, Mahmood, Asif
• Format: Article
• Language: English
• Subjects: Applied and Technical Physics; Approximation; Atomic; Chemical bonds; Complex Systems; Condensed Matter Physics; Conduction bands; Density functional theory; Electronic properties; Energy; Energy gap; Ferrites; Ferromagnetism; Lanthanum; Lanthanum compounds; Mathematical and Computational Physics; Molecular; Optical and Plasma Physics; Optical properties; Photocatalysis; Photoconductivity; Physics; Physics and Astronomy; Regular Article; Stability criteria; Structural stability; Theoretical; Thermodynamic properties; Thermodynamics
• ISSN: 2190-5444; 2190-5444
• DOI: 10.1140/epjp/i2018-11908-1

. By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO 3 ) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO 3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ -GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.