人工晶体学报2026，Vol.55Issue(3)：452-460,9.DOI:10.16553/j.cnki.issn1000-985x.2025.0208
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
First-Principles Study on Electronic Structure and Magnetic Properties of Transition Metal-Doped β-Ga2O3
摘要
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 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.关键词
β-Ga2O3/过渡元素掺杂/第一性原理/密度泛函理论/磁学性质/电子结构Key words
β-Ga2O3/transition metal doping/first-principle/density functional theory/magnetic property/electronic structure分类
数理科学引用本文复制引用
王艳杰,李豹,宋俊辉,何星灿,王超,杨帆,闫兴振,迟耀丹,杨小天..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[J].人工晶体学报,2026,55(3):452-460,9.基金项目
吉林科技厅自然基金(YDZJ202501ZYTS656) （YDZJ202501ZYTS656）
国家自然科学基金(62374073,62441402) （62374073,62441402）
吉林省教育厅重点项目(JKH2024036KJ) （JKH2024036KJ）
