【Others Papers】First-Principles Study on the Electronic Structure and Magnetic Properties of Transition Metal-Doped β-Ga₂O₃

      Researchers from the Jilin Jianzhu University have published a dissertation titled " First-Principles Study on the Electronic Structure and Magnetic Properties of Transition Metal-Doped β-Ga₂O₃" in Journal of Synthetic Crystals.

Abstract

      In this paper, the first-principles calculation method was adopted to systematically investigate the effects of Ga vacancies and 3d transition metal elements Ti, V, Cr, Mn, Fe, Co, Ni and Cu doping on the geometric structure, electronic structure, stability and magnetic properties of β-Ga₂O₃.The calculation results show that both Ga vacancies and doped atoms cause local distortions of different degrees in the geometric structure of β-Ga₂O₃, but do not destroy the overall symmetry of the β-Ga₂O₃ structure. The formation energy calculation results indicate that the β-Ga₂O₃ systems containing Ga vacancies or doped atoms are all stable and are more likely to be formed in an oxygen-rich environment. More importantly, the ground states of the β-Ga₂O₃ systems containing Ga vacancies and Ti, V, Cr, Mn, Fe, Ni and Cu doping are magnetic, with magnetic moments of 2.51, 0.67, 0.12, 3.00, 2.05, 1.00, 1.00 and 1.92 μ_B, respectively. Based on the analysis, it can be concluded that the magnetic moment distribution in β-Ga₂O₃ systems containing Ga vacancies or doped with Ti, V, Cr, Mn, Fe, Ni, and Cu is associated with the hybridization between the vacancy/dopant atom and its neighboring oxygen atoms. In transition metal-doped β-Ga₂O₃ systems, the magnetic moments primarily originate from the contribution of the 3d transition metal dopants.

DOI：

https://link.cnki.net/doi/10.16553/j.cnki.issn1000-985x.2025.0208