原子轨道
Crystal(编程语言)
离子
价(化学)
原子物理学
兴奋剂
材料科学
价带
物理
带隙
电子
光电子学
量子力学
计算机科学
程序设计语言
作者
Jia Liu,Tiejun Zhang,Baonan Jia,Lihong Han,You Wang,Hai‐Zhi Song,Pengfei Lu
标识
DOI:10.1016/j.cjph.2020.03.028
摘要
First-principles methods have been applied to explore the electronic and optical properties of BYF single crystals heavily doped with the Ho3+ ion (16.33 and 30.36 mol%). The electronic properties calculations manifest that the top of the valence band is dominated by 2p-orbitals of the F atoms and 4f-orbitals of the Ho atoms. The new defect states are dominated by 4f-orbitals of the Ho atoms which exist in the forbidden band. The principal absorptionat around 5.13 eV (241.7 nm) and 5.75 eV (215.7 nm) occurs in ultra-violet range owing to the electronic transitions from the occupied 2p-orbitalsof the F atoms as well as 4f-orbitals of the Ho atoms to empty 4f-orbitals of neighboring Ho atoms. Moreover, the influence of crystal field will split the energy levels of rare earth ions and easily release the parity forbidden condition of free rare earth ions resulting in f-f transition. Therefore, there may be a 2 μm luminescence in the Ho-doped BYF crystal.
科研通智能强力驱动
Strongly Powered by AbleSci AI