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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
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关键词:
- 色心 /
- 自陷态激子 /
- 从头计算 /
- KMgF33离子晶体
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.-
Keywords:
- colour center /
- self-trapped exciton /
- ab initio /
- KMgF33 ionic crys tal
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物理学报. 2005, 54(4): 1702-1706.
doi: 10.7498/aps.54.1702.
KMgF3晶体的色心和自陷态激子研究
- 收稿日期: 2004-01-14
- 修回日期: 2004-09-13
- 刊出日期: 2005-02-05
摘要: 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
关键词:
English Abstract
The colour centers and self-trapped exciton in KMgF33
- Received Date:
14 January 2004
- Accepted Date:
13 September 2004
- Published Online:
05 February 2005
Abstract: 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.
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Keywords:
- colour center /
- self-trapped exciton /
- ab initio /
- KMgF33 ionic crys tal
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