Mn doped in SOD-BN: A half-metallic ferromagnet with high Curie temperature and large magnetic anisotropy

Searching for practicable half-metallic ferromagnets (HMFs) with a high Curie temperature and large magnetic anisotropic energy is crucial for advancing next-generation spintronic devices. Here, we predict a promising material, Mn-doped sodalite-like boron nitride (Mn@SOD-BN), using density functional theory. Specifically, Mn@SOD-BN possesses 100% spin polarization with a large half-metal direct bandgap of about 2.05 eV, which can effectively prevent spin-flip scattering during spin transport. Mn@SOD-BN exhibits a robust ferromagnetic ground state under carrier doping and external strain. Monte Carlo simulations based on the classical Heisenberg model predict a Curie temperature of 670 K for Mn@SOD-BN, which is attributed to the strong exchange interactions between Mn-3d and N-2p orbitals. Moreover, Mn@SOD-BN exhibits a sizable magnetic anisotropy energy of 365 mu eV per Mn atom. Therefore, Mn@SOD-BN is a promising HMF for practical spintronic devices. In addition, the significant value of the absorption coefficient in the ultraviolet region of Mn@SOD-BN poses it as a potential candidate for ultraviolet optoelectronic devices.