First Principle Investigation of Structural, Electronic and Magnetic Properties of Perovskite Lanthanum-Iron Oxide (LaFeO3) Superconductor

Alhassan Shuaibu, G.J. Ibeh, Jabir Adamu Tahir , Hassan Isah and Maharaz Mohammed Nasir

Keywords: Perovskite LaFeO3, Density functional theory (DFT), Quantum ESPRESSO magnetic and electronic properties


Perovskite oxide superlattice of LaFeO3 has shown varying magnetic, electronic properties through atomic ordering. Recently, LaFeO3 superlattice has shown an anomalous optical band gap of 1.6 eV, ∼1 eV below that of either parent compound, making it suitable for many applications such as solar and superconducting materials. In this work, Density functional theory (DFT) as implemented in Quantum ESPRESSO has been used to investigate the electronic and magnetic ordering of LaFeO3. The spin polarization is included throughout the calculation. The results show that the calculated ground state structure for LaFeO3 was assumed to be orthorhombic and the stable optimized magnetic state was found to be the antiferromagnetic. The electronic band structure, Density of state (DOS) and projected density of state (PDOS) were also obtained, from the results the compound shows an antiferromagnetic behavior with the band gap of about 1.091 eV and average magnetic moments of about 24μB. Finally, from the charge density distributions of LaFeO3 a strong exchange-correlation dependence of the Compton profiles is found showing a possibility of superconducting nature.