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MnSb2Te4 has a similar structure to an emerging material, MnBi2Te4. According to earlier theoretical studies, the formation energy of Mn antisite defects in MnSb2Te4 is negative, suggesting its inherent instability. This is clearly in contrast to the successful synthesis of experimental samples of MnSb2Te4. Here, the growth environment of MnSb2Te4 and the intrinsic defects are correspondingly investigated. We find that the Mn antisite defect is the most stable defect in the system, and a Mn-rich growth environment favors its formation. The thermodynamic equilibrium concentrations of the Mn antisite defects could be as high as 15% under Mn-poor conditions and 31% under Mn-rich conditions. It is also found that Mn antisite defects prefer a uniform distribution. In addition, the Mn antisite defects can modulate the interlayer magnetic coupling in MnSb2Te4, leading to a transition from the ideal antiferromagnetic ground state to a ferromagnetic state. The ferromagnetic coupling effect can be further enhanced by controlling the defect concentration. [ABSTRACT FROM AUTHOR]

The antiferromagnetic-semiconductor extreme tensile strain (8%) states of La 0.7 Ca 0.3 MnO 3 membranes was achieved by Hong et al. (2020) [23]. To understand such tunable magnetic and electronic properties in these La 2 3 M 1 3 MnO 3 (M=Ca, Sr) systems, we have investigated the magnetic and electronic behaviors of La 2 3 M 1 3 MnO 3 (M=Ca, Sr) under strain and charge doping using first-principles calculations. A ferromagnetic-semiconductor phase is predicted for La 2 3 Sr 1 3 MnO 3 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 La 2 3 Ca 1 3 MnO 3 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. • DFT SCAN calculations give excellent structure and magnetic moments of the studied systems. • A ferromagnetic semiconductor is predicted for La 2/3 Sr 1/3 MnO 3 under biaxial tensile strain. • Carrier concentration combined with strains dominate the magnetic coupling. • Magnetic anisotropic energy is enhanced by 30 μeV by strains for La 2/3 Sr 1/3 MnO 3. [ABSTRACT FROM AUTHOR]