| CaWO4晶体中F型色心电子结构的研究 |
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| 引用本文： | 邵泽旭,张启仁,刘廷禹,陈建玉. CaWO4晶体中F型色心电子结构的研究[J]. 物理学报, 2007, 56(7): 4089-4093 |
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| 作者姓名： | 邵泽旭 张启仁 刘廷禹 陈建玉 |
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| 作者单位： | 上海理工大学 理学院，上海 200093 |
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| 摘 要： | 运用相对论的密度泛函离散变分法(DV-Xα)研究了CaWO4晶体中F型色心的电子结构. 计算结果表明，F和F+心在禁带中引入了新的施主能级；分析了晶体内可能存在的光学跃迁模式，并通过过渡态的方法计算了F，F+心跃迁到导带底的能量分别为1.92eV和2.42eV. 因此，从理论上推断了F和F+心在CaWO4晶体中可能引起650nm和515nm的吸收，由此说明CaWO4晶体中650nm和515nm吸收带起源于晶体中的F和F+心. 关键词：4晶体')" href="#">CaWO4晶体+心')" href="#">F和F+心DV-Xα
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| 关 键 词： | CaWO4晶体 F和F+心 DV-Xα |
| 文章编号： | 1000-3290/2007/56(07)/4089-05 |
| 收稿时间： | 2006-11-14 |
| 修稿时间： | 2006-11-14 |
Electronic structures of CaWO4 crystal with F type color center |
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| Shao Ze-Xu,Zhang Qi-Ren,Liu Ting-Yu and Chen Jian-Yu. Electronic structures of CaWO4 crystal with F type color center[J]. Acta Physica Sinica, 2007, 56(7): 4089-4093 |
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| Authors: | Shao Ze-Xu Zhang Qi-Ren Liu Ting-Yu Chen Jian-Yu |
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| Affiliation: | College of Science, University of Shanghai for Science and Technology, Shanghai 200093, ChIna |
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| Abstract: | The electronic structure of CaWO4 crystal containing F-type color centers are studied within the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational (DV-Xα) method. We come to a conclusion that F and F+ color centers exhibit donor energy level located in the forbidden band. The optical transition energies are 1.92eV and 2.42eV, respectively, which correspond to the 650nm and 515nm absorption bands. It is predicted that the 650nm and 515nm absorption bands originate from the F and F+ centers in CaWO4 crystals. |
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| Keywords: | CaWO4 crystal F and F+ color centers DV-Xα |
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