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A study of the intrinsic defects in LiYF4 with extended-ion method

机译：LiYF4内在缺陷的扩展离子方法研究

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The intrinsic defects in LiYF4, such as F centers, V-k centers and self-trapped excitons (STEs), are studied within the extended-ion approximation. It is found that the V-k center moves toward the nearby interstitial site, still keeping C-2v symmetry. The absorption spectrum of Vk comes from the optical transition (Sigma(u) -> Pi(g)) of C configuration. The STE is in fact a nearest-neighbour F-H pair with C configuration, and the STE undergoes a relaxation consisting of a molecular axial transition superimposed with a rotation. Such a transition plus rotation relaxation of the STE is quite different from those in alkali halides, but there are some similarities with those in alkali-earth halides. The calculated results for the absorption of F centers, Vk centers and the luminescence spectrum of self-trapped exciton (STE) are in a good agreement with experiments. (c) 2006 Elsevier Ltd. All rights reserved.
机译：在扩展离子近似中研究了LiYF4的固有缺陷，例如F中心，V-k中心和自陷激子（STE）。发现V-k中心移向附近的间隙位置，仍保持C-2v对称。 Vk的吸收光谱来自C构型的光学跃迁（Sigma（u）→Pi（g））。 STE实际上是具有C构型的最近邻F-H对，并且STE经历了弛豫，该弛豫由分子轴向跃迁和旋转叠加而成。 STE的这种过渡加旋转弛豫与碱金属卤化物完全不同，但与碱土金属卤化物有一些相似之处。 F中心，Vk中心的吸收和自陷激子（STE）的发光光谱的计算结果与实验吻合良好。 （c）2006 Elsevier Ltd.保留所有权利。

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