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首页> 外文期刊>Optical engineering >First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO_4 (RE = Y, La, Sm, Eu, Dy, Er)
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First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO_4 (RE = Y, La, Sm, Eu, Dy, Er)

机译：RETaO_4（RE = Y，La，Sm，Eu，Dy，Er）的晶体结构，电子结构和光学性质的第一性原理计算

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摘要

It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO_4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO_4 (RE = Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among 0 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO_4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO_4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.
机译：这是一种使用高反射材料保护组件免受高功率激光损坏的有效方法。具有高介电常数的稀土钽酸盐RETaO_4表明，根据介电常数和反射率之间的关系，它们可能具有非常高的反射率。通过第一性原理计算研究了RETaO_4的晶体结构，电子结构和光学性质（RE = Y，La，Sm，Eu，Dy，Er）。随着RE原子数的增加（即4f电子数），4f电子壳从导带的底部移动到禁带，然后移动到价带。探索了电子结构和光学性质之间的关系。电子在0 2p态，RE 4f态和Ta 5d态之间转变对光学特性（如介电函数，吸收系数和反射率）具有关键影响。对于RETaO_4系列，4f电子态的出现将明显促进反射率的提高。当4f状态出现在禁止间隙的中间时，反射率达到最大值。 EuTaO_4在1064 nm处的反射率高达93.47％，表明它在抗激光辐射领域具有潜在的应用前景。

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  • 来源
    《Optical engineering》 |2018年第1期|017107.1-017107.9|共9页
  • 作者

    Zhuang Ma; Jiayi Zheng; Song Wang; Lihong Gao;

  • 作者单位

    Beijing Institute of Technology, School of Materials Science and Engineering, Beijing, China,National Key Laboratory of Science and Technology on Materials under Shock and Impact, Beijing, China;

    Beijing Institute of Technology, School of Materials Science and Engineering, Beijing, China,National Key Laboratory of Science and Technology on Materials under Shock and Impact, Beijing, China;

    Beijing Institute of Technology, School of Materials Science and Engineering, Beijing, China,National Key Laboratory of Science and Technology on Materials under Shock and Impact, Beijing, China;

    Beijing Institute of Technology, School of Materials Science and Engineering, Beijing, China,National Key Laboratory of Science and Technology on Materials under Shock and Impact, Beijing, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    optical properties; first-principles calculation; crystal structure; electronic structure;

    机译：光学性质第一性原理计算;晶体结构电子结构;

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