【Others Papers】First-principles calculations of magnetic mechanism of sodium-doped β-Ga₂O₃ with point defects

      Researchers from the  Inner Mongolia University of Technology have published a dissertation titled "First-principles calculations of magnetic mechanism of sodium-doped β-Ga₂O₃ with point defects" in Chemical Physics.

Abstract

      When β-Ga₂O₃ is prepared via metal organic chemical vapor deposition in a vacuum environment, H interstitial (H_i) is inevitably generated, and Ga vacancies (V_Ga) are challenging in experiments. First principles can solve this problem. The effects of the coexistence of Ga vacancies and H_i with different valence states and Sodium (Na) doping on the magnetism of β-Ga₂O₃ were studied using a first principles approach within the framework of density functional theory. Research has found that the magnetism near cation vacancies in doped systems is mainly generated by the spin polarization of O¹⁻ ions, which have dual properties of donor and acceptor. The β-Ga₃₀NaH_iO₄₈ (V_Ga³⁻/ V_Ga²⁻/ V_Ga¹⁻/ V_Ga⁰) systems have magnetic moments of approximately 0, −1, 0, and 1μ_B, respectively. Its charge states with magnetic properties display short-range ordered ferromagnetism. This paper reveals innovative ideas for the design and fabrication of novel magnetic devices by manipulating charge states.

DOI：

https://doi.org/10.1016/j.chemphys.2026.113191