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KMgF3晶体的色心和自陷态激子研究

黄桂芹 刘 楣 陈凌孚

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KMgF3晶体的色心和自陷态激子研究

黄桂芹, 刘 楣, 陈凌孚

The colour centers and self-trapped exciton in KMgF33

Huang Gui-Qin, Liu Mei, Chen Ling-Fu
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  • 应用从头计算方法对KMgF33离子晶体中的色心和自陷态激子(STE)进行了模拟研 究.对包含F心的量子团簇进行几何结构优化, 并计算了F心处于1s基态和2p激发态的Mulliken电荷分布. 模拟结果表明,F心周围的晶格弛豫较小,处于基态的F心电子主要局域在阴离子空位处,而处于激发态的F心电子波函数则比较扩展. 计算结果表明,VKK心移向邻近的 间隙位置,但仍保持分子轴向与[110]晶向平行.自陷态激子的弛豫是分子轴向平移与转动的叠加.计算得到的F心、VK
    The ab initio method is used to model the colour centers and self-trapped excit ons in KMgF33. The geometry optimization of the defect cluster, incl uding the F center, shows that the relaxation of the lattice around the F center is very small. The calculated Mulliken populations for F center in its ground state and excite state show that the ground state wavefunction of F center is well localized, but the excited state wavefunction of it is more diffuse. Furthermore, our results show that the VKK center moves toward the nearby interstitia l site , but keeping the molecular axis along the[110] direction. The relaxation of the self-trapped excitons consists of an axial translation superimposed wit h a rotation. The calculated excitation energies of F center, VKK ce nter a nd the emission energy of self-trapped exciton are compared with their experim ental values.
    • 基金项目: 国家自然科学基金(批准号:10174011)和江苏省自然科学基金(批准号:BK2001002)资助 的课题.
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  • 文章访问数:  7246
  • PDF下载量:  969
  • 被引次数: 0
出版历程
  • 收稿日期:  2004-01-14
  • 修回日期:  2004-09-13
  • 刊出日期:  2005-02-05

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