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Luminescent properties and first-principles calculations of (Cr,Ca):YAG crystals

Yan Wan

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

E-mail Address: wan19900515@qq.com

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Meiyu Li

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

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Erjuan Xie

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

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Shoulei Xu

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

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Yuyang Huang

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

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, and

Wen Deng

College of Physical Science and Engineering, Guangxi University, Nanning, Guangxi Province, P. R. China

E-mail Address: wdeng@gxu.edu.cn

Corresponding author.

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https://doi.org/10.1142/S0217979217440702Cited by:1 (Source: Crossref)

Abstract

The single crystals of YAG, Cr:YAG and (Cr,Ca):YAG were grown in an optical floating zone furnace. The experimental results show that the optical bandgap of the YAG, (Cr,Ca):YAG and Cr:YAG crystals is about 6.52, 6.31 and 5.50 eV, respectively. The optical bandgap of the (Cr,Ca):YAG crystal is smaller than YAG and larger than Cr:YAG. First-principles calculation results showed that the additions of Cr into YAG will give rise to the change of the electronic states. In a Cr:YAG crystal, the Cr $^{3 +}$ impurity introduces a band of 3 $d$ occupied state near the Fermi level, which significantly narrowed the bandgap of Cr:YAG. In a (Cr,Ca):YAG crystal, as the Ca $^{2 +}$ ions substitute for the Y $^{3 +}$ ions, some of the Cr $^{3 +}$ ions will change into Cr $^{4 +}$ ions due to the charge balance, which increased the bandgap of the (Cr,Ca):YAG crystal in comparison with that of the Cr:YAG crystal. The calculation is in agreement with the experimental results.

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