A novel type of two-dimensional (2D) alloy Co2Ti2Sn2 with intrinsic ferromagnetism have been predicted using first-principles calculations. The results show that Co2Ti2Sn2 monolayer exhibits a considerably large magnetic anisotropic energy (MAE) of 533 μeV per Co2Ti2Sn2 formula and the MAE can be tuned by carrier doping. For the electron doping, the MAE increases monotonically and significantly enhances ~60% up to 866 μeV, while for the hole doping, MAE decreases from positive to negative at the critical point of - 4 × 1014 cm−2, corresponding to the change of easy magnetization direction from out-of-plane to in-plane. In addition, Monte Carlo simulations based on classical Heisenberg model estimate a high Curie temperature of approximate 463 K. Besides, we show that the Co2Ti2Sn2 monolayer possesses good mechanical flexibility and can withstand a strain ranging from −32% to 22% and −15%–10% under uniaxial and biaxial direction, respectively. With the uniaxial stretching strain up to 12.4%, a magnetic phase transition will occur, during which the magnetic moment jumps to zero accompanied by energy jumping. Similar phenomenon is also observed at −6.5% and −8.8% under biaxial and uniaxial compression, respectively. These explored controllable magnetic properties, electronic properties, superior mechanical flexibility and the high Curie temperature render the 2D Co2Ti2Sn2 monolayer a promising candidate for applications in magnetic logic device and nanospintronic applications.
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