Abstract
This paper reports a new B6N6 sheet using first-principles calculations based on density functional theory (DFT). The B6N6 sheet prefers antiferromagnetic ground state with a direct band gap of 1.41 eV. The magnetic moment is mainly derived from N atoms as a result of the added impurities in the B6N6 sheet. The B6N6 sheet is found to be dynamically and mechanically stable. The calculated cohesive (5.6 eV) and formation (0.325 eV) energies per atom indicate that B6N6 sheet holds promise for experimental synthesis. The B6N6 sheet exhibits sizable magnetic anisotropy energy (MAE) of 17 μeV per unit formula with an out-of-plane easy axis magnetization direction. Based on the mean-filed approximation, a Neel temperature (TN) of 97 K for B6N6 sheet has been predicted. These findings show that B6N6 sheet holds a promise for future spintronics device applications.
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