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- W2236513713 abstract "The ab initio method is used to model the colour centers and self-trapped excit ons in KMgF3 3 . 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 VK K 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, VK K ce nter a nd the emission energy of self-trapped exciton are compared with their experim ental values." @default.
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- W2236513713 date "2005-01-01" @default.
- W2236513713 modified "2023-10-14" @default.
- W2236513713 title "The colour centers and self-trapped exciton in KMgF33" @default.
- W2236513713 doi "https://doi.org/10.7498/aps.54.1702" @default.
- W2236513713 hasPublicationYear "2005" @default.
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