Insights into the ferromagnetism-antiferromagnetism transition: A first-principles study of LaFexNi1-xO3 (0≤x≤0.5)

Abstract

The effect of different Fe doping concentration (x = 0.125, 0.25, 0.375 and 0.5) on electronic structure and magnetic properties of LaNiO3 (LNO) have been performed on the spin polarization calculations based on first principles. The calculation results show that with the increase of Fe dopant concentration, LaFexNi1-xO3 undergoes a magnetic transition from ferromagnetism (FM) to antiferromagnetism (AFM). The net magnetic moments of LaFe0.125Ni0.875O3, LaFe0.25Ni0.75O3, LaFe0.375Ni0.625O3 and LaFe0.5Ni0.5O3 in the FM ground state are found to be 12.00 µB/supercell, 16.00 µB/supercell, 20.06 µB/supercell and 23.96 µB/supercell, respectively. In the magnetic configuration of AFM of LaFexNi1-xO3 (x = 0.125 and 0.375) with the nearest doping position, the asymmetric magnetic structure leads to the symmetry of the spin-ordered AFM network is broken, resulting in the generation of net magnetic moment of -3.06 µB and 3.87 µB. The net magnetic moment in LaFexNi1-xO3 mainly originates from transition metals (TM) Fe, Ni and magnetized O atoms.