V doped Orth-Ga2O3: Half-metallic ferromagnetism, large magnetic anisotropy energy and high Curie temperature

Half-metallic ferromagnets have attracted intense interest worldwide and are considered to be an important component of spintronics devices. In this paper, an unpredicted Ga2O3 phase (named as Orth-Ga2O3) with good mechanical, dynamic, and thermodynamic stability is proposed by employing the adaptive genetic algorithm (AGA) crystal structure prediction approach. Surprisingly, V-doped Orth-Ga2O3 (V@Orth-Ga2O3) exhibits a strong ferromagnetic (FM) half-metallicity with a magnetic moment of 2 mu B per formula. A detailed analysis of the density of states shows that the FM half-metallicity originates from the double exchange interaction between V-3d and O-2p orbitals. Besides, V@Orth-Ga2O3 has a big magnetic anisotropy energy (MAE) of 0.36 meV, mainly due to the (dxy, dx2-y2) orbitals of the V atom. According to Monte Carlo simulations, the Curie temperature TC of V@Orth-Ga2O3 is 225 K. The effect of carrier concentration and strain on the ferromagnetic stability of V@OrthGa2O3 system is also investigated. These unique magnetic properties make V@Orth-Ga2O3 an extremely promising material in spintronic nanodevices.