摘要
本文利用自洽单电子非相对论Hartree-Fock-Slater和相对论Dirac-Slater两种离散变分局域密度泛函方法,对BaF_2晶体的电子结构和发光性质进行了镶嵌原子集团模型的理论计算研究,得到了与实验相符的能谱结构、态密度和旋轨分裂等结果,确认了快发光成份对应于F(2p)价带到Ba^(21)(5p_(3/2))的跃迁,指出了价带到实带的能差小于禁带宽度这个实验观察到快发光的必要条件,在BaF_2晶体里也是满足的。
The electronic structure and luminescence of BaF2 crystal are investigated using both self- consistent one - electron nonrelativistic Hartree - Fock - Slater and relativistic Dirac - Slater discrete variational - local density functional methods with an embedded cluster model. The energy levels, densities of states and spin - orbit coupling energy were obtained in good agreement with the experimental results. We verified that the fast luminescence components are the transitions of electrons from the F (2p ) valence band to the cation Ba2+ (5p3/2) level , and pointed out that the necessary condition that the energy difference between the valence band and the core band must be smaller than the energy gap, for observing the fast luminescence components, is satisfied.
出处
《计算物理》
CSCD
北大核心
1991年第2期131-136,共6页
Chinese Journal of Computational Physics
基金
国家自然科学基金
关键词
BaF2
电子结构
发光
DV-Xα法
晶体
DV -Xa method, ab initial calculation of cluster, electronic structure, BaF2 crystal, luminescence.
