摘要
文章研究了费米能级附近以及远离费米能级情况下不同原子轨道跃迁对晶体结构带隙的贡献问题.基于VASPKIT方法,对性能优异的非线性光学晶体NaB_(4)O_(6)F和RbB_(4)O_(6)F的能带结构、跃迁偶极矩以及总联合态密度进行了计算,并结合计算结果分析了不同能级下各原子轨道的跃迁情况,最终确定了在-10~0 eV能量范围内,O的px、py和pz轨道对NaB_(4)O_(6)F和RbB_(4)O_(6)F的带隙起主要贡献作用.
The contribution of different atomic orbital transitions near and far from the Fermi level to the bandgap of crystal structure is explored.Based on the VASPKIT method,the band structure,transition dipole moment and joint density of states of the nonlinear optical crystals NaB_(4)O_(6)F and RbB_(4)O_(6)F with excellent performance are calculated,and the transitions of each atomic orbital at different energy levels are analyzed based on the calculation results.Finally,it is determined that the px,py and pz orbitals of O atom play a major role in the band gap of NaB_(4)O_(6)F and RbB_(4)O_(6)F in the energy range of-10~0 eV.
作者
李慧敏
黄以能
Li Huimin;Huang Yineng(College of Physical Science and Technology,Yili Normal University,Yining,Xinjiang 835000,China)
出处
《伊犁师范大学学报（自然科学版）》
2024年第2期43-47,共5页
Journal of Yili Normal University：Natural Science Edition
基金
伊犁哈萨克自治州科技计划项目(YZ2022B021)
伊犁师范大学校级重点项目(2023YSZD003).
