boldmath Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre

doi:10.1088/1674-1056/20/4/047101

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/20/4/047101

boldmath Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre

康玲玲¹, 刘廷禹¹, 张启仁¹, 徐灵芝¹, 张飞武²

(1)College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China; (2)Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia

收稿日期:2010-08-08 修回日期:2010-12-04 出版日期:2011-04-15 发布日期:2011-04-15
基金资助:
Project supported by the Foundation of Shanghai Municipal Education Committee, China (Grant No. 09YZ210) and the Shanghai Leading Academic Discipline Project (Grant No. S30502).

Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre

Kang Ling-Ling(康玲玲)^a),Liu Ting-Yu(刘廷禹)^a)^†, Zhang Qi-Ren(张启仁)^a), Xu Ling-Zhi(徐灵芝)^a), and Zhang Fei-Wu(张飞武)^b)

^a College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China; ^b Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia

Received:2010-08-08 Revised:2010-12-04 Online:2011-04-15 Published:2011-04-15
Supported by:
Project supported by the Foundation of Shanghai Municipal Education Committee, China (Grant No. 09YZ210) and the Shanghai Leading Academic Discipline Project (Grant No. S30502).

摘要/Abstract

摘要： The electronic structures of BaMgF₄ crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational (DV-Xα) method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band. The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.

关键词: electronic structures, F-type colour centre, DV-Xα (numerically discrete variational method), BaMgF₄ crystal

Abstract: The electronic structures of BaMgF₄ crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-X$\alpha$) method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band. The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.

Key words: electronic structures, F-type colour centre, DV-X$\alpha$ (numerically discrete variational method), BaMgF₄ crystal

中图分类号: (Methods of electronic structure calculations)

71.15.-m

76.30.Mi (Color centers and other defects)

康玲玲, 刘廷禹, 张启仁, 徐灵芝, 张飞武. boldmath Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre[J]. 中国物理B, 2011, 20(4): 47101-047101.

Kang Ling-Ling(康玲玲), Liu Ting-Yu(刘廷禹), Zhang Qi-Ren(张启仁), Xu Ling-Zhi(徐灵芝), and Zhang Fei-Wu(张飞武) . Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre[J]. Chin. Phys. B, 2011, 20(4): 47101-047101.

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boldmath Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre

Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre

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