A comparative study of the structural, electronic, magnetic properties and magnetocaloric effect of perovskite LaRO3 (R = Mn, Cr and Fe). (1st January 2021)

• Record Type: Journal Article
• Authors: Belhamra, S.; Masrour, R.; Jabar, A.; Hlil, E.K.
• Is Part Of: Polyhedron. Volume 193(2021)
• Publication Date: 2021-01-01
• Subjects: Density functional theory -- Monte Carlo simulations -- Thermal magnetization -- Magnetic entropy change -- Relative cooling power; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2020.114891
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: In present work, the structural, electronic and magnetic properties and magnetocaloric effects of LaRO3 (R= Mn, Cr and Fe) were investigated by density functional theory and Monte Carlo simulations. The generalized gradient approximation potentials with the U correction were used for the first-principles calculations. On other hand, we applied the Monte Carlo study to study the thermal magnetizations, dM/dT of LaRO3 (R = Mn, Cr and Fe), magnetic entropy change and relative cooling power. The three systems LaCrO3, LaMnO3 and LaFeO3 exhibit intrinsic weak ferromagnetism at room temperature. Highlights: Structural, electronic and magnetic properties of LaRO3 investigated by DFT and MCs. GGA potentials with the U correction are used for the first-principles calculations. Monte Carlo study was used to study the thermal magnetizations and dM/dT of LaRO3 . Magnetic entropy change and relative cooling power were deduced. Bulk LaRO3 perovskites exhibit intrinsic weak ferromagnetism at room temperature. Abstract: We have investigated the structural, electronic, magnetic properties and magnetocaloric effect of three lanthanum transition-metal oxides, LaMnO3, LaCrO3 and LaFeO3, by a first-principles method based on density functional theory and Monte Carlo simulations. The generalized gradient approximation (GGA) potentials with the U correction (GGA + U) were used for the first-principles calculations. The Monte Carlo study was used to investigate the thermal magnetizations and dM/dT of LaMnO3, LaCrO3 and LaFeO3 . The magnetic entropy change and relative cooling power were deduced. Bulk LaCrO3, LaMnO3 and LaFeO3 perovskites exhibit intrinsic weak ferromagnetism at room temperature, which may arise from the tilting of CrO6 octahedra, resulting in a non-zero net magnetic moment, as confirmed from the magnetization calculations. A broad magnetically induced entropy change is observed with maxima at 137, 350 and 785 K, close to room temperature in the LaMnO3 and LaFeO3 systems.