Magnetism and DFT calculations for understanding magnetic ground state of Fe doped Mn2O3

• Published in: Journal of alloys and compounds Vol. 861; p. 158567
• Main Authors: Ribeiro, Renan A.P., Oliveira, Marisa C., Longo, Elson, de Lazaro, Sergio R., Nikam, R., Goyal, P.S., Radha, S., Rayaprol, S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 25.04.2021
• Subjects: DFT; Experimental; Fe-doping; Magnetism; Mn2O3; Fe-doping; Magnetism; Mn2O3; DFT; Experimental
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2020.158567

•Mn2−xFexO3 (x = 0; 0.20; 0.50; 0.75) samples were synthesized by mechanochemical synthesis method.•Structural and magnetic properties of Mn2−xFexO3 were analyzed by experimental/theoretical efforts.•Fe-doping mechanism controls the magnetic properties of Mn2−xFexO3.•Electronic structure analysis underpin the atomic-level environment responsible for the electronic and magnetic properties. Unified theoretical and experimental techniques to reveal the major properties of Mn2−xFexO3 samples and its potential for magnetic applications. [Display omitted] In the present work, we have carried out experimental analysis along with first-principles density functional theory (DFT) calculations to understand the magnetic ground state of Fe doped Mn2O3. The analysis of structural properties show that the orthorhombic type of crystal structure with space group Pcab is preserved, but the unit cell volume decreases with an increase in Fe concentration. Magnetic susceptibility measurements show that two antiferromagnetic transitions (TN1 = 25 K, TN2 = 80 K) for undoped Mn2O3 merged into one at around 35 K with increasing concentration of Fe doping (Mn2−xFexO3; x = 0; 0.20; 0.50; 0.75). M-H curve at 5 K exhibits small hysteresis around the origin. The magnitude of magnetization increases with the increasing concentration of Fe. M-H curve at 100 K shows the linear behavior of M concerning H for x = 0.20 and x = 0.50, indicating the paramagnetic state of the sample. As a complement to the experimental analysis, first-principles calculations using DFT were carried out. Fe doping was simulated by the corresponding substitution of Mn atoms to reproduce stoichiometric features of Mn2−xFexO3. The agreement between the two approaches suggests that the magnetic ground state of Fe doped Mn2O3 is tunable with Fe concentration.