Magnetism and DFT calculations for understanding magnetic ground state of Fe doped Mn2O3
Abstract: 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.
Author(s): Ribeiro, R.A.P.; Oliveira, M.C.; Longo, E.; Lazaro, S.R.; Nikam, R.; Goyal, P.S.; Radha, S.; Rayaprol, S.
Journal of Alloys and Compounds
Published: 25 April 2021, Volume 861, 158567
DOI: https://doi.org/10.1016/j.jallcom.2020.158567
CDMF
The CDMF, hosted at the Federal University of São Carlos (UFSCar), is one of the Research, Innovation and Dissemination Centers (RIDC) supported by the São Paulo State Research Support Foundation (Fapesp), and also receives investment from the National Council Scientific and Technological Development (CNPq), from the National Institute of Science and Technology of Materials in Nanotechnology (INCTMN).
