Theoretical study of magnetic phase transition in La[formula omitted]M[formula omitted]MnO3 (M=Ca, Sr) membranes through strain and doping

Abstract

The antiferromagnetic-semiconductor extreme tensile strain (8%) states of La0.7Ca0.3MnO3 membranes was achieved by Hong et al. (2020) [23]. To understand such tunable magnetic and electronic properties in these La23M13MnO3 (M=Ca, Sr) systems, we have investigated the magnetic and electronic behaviors of La23M13MnO3 (M=Ca, Sr) under strain and charge doping using first-principles calculations. A ferromagnetic-semiconductor phase is predicted for La23Sr13MnO3 beyond 4% biaxial tensile strain. Meanwhile, its energy gap and magnetic anisotropic energy increase as the strain increases. We also discover that the change of magnetic exchange energy in La23Ca13MnO3 under charge doping is in analogy to the scenario directly changing the Ca concentrations. Based on the magnetic competition analysis, it is expected that the carrier concentration and strains dominate the magnetic ground state while the La/Ca distributions have little impact. The highly tunable magnetic-electronic properties offer opportunities for the future magnetic-electronic materials design and applications.