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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
