过渡金属掺杂β-Ga2O3的电子结构和磁性能的第一性原理研究OA

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 β-Ga2O3 structure.The formation energy calculation results indicate that 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 μB,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 3d transition metal dopants.