First-principles and Monte Carlo investigation of magnetic properties of two-dimensional transition metal alloyed boron-carbide CrFeBC sheet

We identify a new two-dimensional (2D) tetragonal phase of transition metal alloyed boron-carbide (t-CrFeBC) sheet through combined first-principles calculations and Monte Carlo (MC) simulations. The t-CrFeBC sheet prefers a ferromagnetic ground state with the metallic electronic property. Also, the t-CrFeBC sheet is dynamically and thermally stable. t-CrFeBC exhibits sizable magnetic anisotropy energy (MAE) of 120 mu eV per CrFe alloy with an in-plane easy axis (EA) magnetization direction. Moreover, hysteresis loops and other hysteresis related properties (coercivity and remanent magnetization) which are evidence of existence of ferromagnetism in the tCrFeBC sheet are presented for a wide range of temperature. MC simulation results indicate that t-CrFeBC sheet is soft magnetic material with a small coercieve field and narrow rectangular shaped hysteresis curve near the room temperature. All results show that 2D t-CrFeBC sheet holds a unique promise for advanced magnetic device applications.

Automated summary

A new 2D tetragonal phase of transition metal alloyed boron-carbide (t-CrFeBC) sheet with ferromagnetic ground state and metallic electronic property has been identified through first-principles calculations and MC simulations. The sheet exhibits sizable magnetic anisotropy energy of 120 mu eV per CrFe alloy, with an in-plane easy axis magnetization direction. Hysteresis loops and related properties confirm the ferromagnetism of the sheet, while MC simulations show it to be a soft magnetic material suitable for advanced magnetic device applications.