First-principles study on the F-type color centers in LiBaF₃ crystals

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• 作者：Hailing Qiao ; Tingyu Liu ; Qiren Zhang ; Fang Cheng ; Xiuwen Zhou
• 关键词：LiBaF₃ crystal ; F-type color centers ; DV-Xα ; Absorption spectra ; Electronic structure
• 刊名：Physica B
• 出版年：2010
• 出版时间：1 February 2010
• 年：2010
• 卷：405
• 期：3
• 页码：932-935
• 全文大小：257 K

文摘

The electronic structures of LiBaF₃ crystals containing F-type color centers are studied in the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results indicate that F and F₂ center have donor energy level in forbidden band. Their optical transition energies are 4.560 and 2.932 eV, respectively, which correspond to the 272 and 424 nm absorption bands. It predicts that the absorption bands observed at 270 and 430 nm could arise from the F and F₂ centers in LiBaF₃ crystal, respectively, in LiBaF₃ crystals.