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This paper reports the spin-polarized self-consistent-charge discrete variational (SCC-DV-X ) calculations for the garnets GGG(Ca, Mg, Zr), GGG, YGG and YAG. The calculated values of 10Dq for these garnets are reported for the first time, and are in good agreement with the experimental values. The relation between the calculated values and the distances of the central ion and the ligand ions is discussed. The energy values of the doublet state2 E g were also obtained, and the reason why YAG:Cr3+ only emits sharp fluorescence whereas GGG(Ca, Mg, Zr):Cr3+ can also emit strong broad fluorescence are explained.  相似文献   

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Mixed Cd1−xPbxF2 and pure PbF2, CdF2 crystals have been investigated using UPS spectroscopy. The CdF2 valence density of states, due mainly to F 2p electrons, is reconstructed due to the presence of Pb 6s states. The width of the valence band increases from 3.9 eV for CdF2 to 6.6 in PbF2. The contributions of cationic s and anionic p electrons have been identified. The experimental results confirm the recent theoretical calculations of electronic states in mixed Cd1−xPbxF2 crystals [1].  相似文献   

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