Mechanism for linear and nonlinear optical effects in LiB3O5, CsB3O5, and CsLiB6O10 crystals
Mechanism for linear and nonlinear optical effects in LiB3O5, CsB3O5, and CsLiB6O10 crystals
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DOI：
10.1103/physrevb.62.1757
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发表时间：
2000-07
影响因子：
3.7
通讯作者：
Zheshuai Lin;Jiao Y. Y. Lin-Jiao-Y.-Y.-Lin-144458632;Zhizhong Wang;Chuang-Tian Chen;Ming-Hsien Lee
中科院分区：
文献类型：
--
作者：
Zheshuai Lin;Jiao Y. Y. Lin-Jiao-Y.-Y.-Lin-144458632;Zhizhong Wang;Chuang-Tian Chen;Ming-Hsien Lee
基于平方波赝势法，从第一性原理计算了${\mathrm{LiB}}_{3}{\mathrm{O}}_{5}、$ ${\mathrm{CsB}}_{3}{\mathrm{O}}_{5}、$和${\mathrm{CsLiB}}_{6}{\mathrm{O}}_{10}$晶体的电子结构。静态二次谐波产生（SHG）系数在独立粒子水平上计算，其形式由我们的小组和同事改进[物理学]。[j].生物工程学报，1999,18(5)。采用实空间原子切割方法分析了阳离子和阴离子基团对光学响应的贡献。计算的折射率和SHG系数与实验值吻合较好。在这些计算的基础上，评估了阳离子对带隙和光学响应的影响。结果表明，随着它们半径的增大，它们对SHG的贡献略显突出。
Electronic structure calculations of ${\mathrm{LiB}}_{3}{\mathrm{O}}_{5},$ ${\mathrm{CsB}}_{3}{\mathrm{O}}_{5},$ and ${\mathrm{CsLiB}}_{6}{\mathrm{O}}_{10}$ crystals from first principles are performed based on a plane-wave pseudopotential method. The static second-harmonic generation (SHG) coefficients are calculated at the independent-particle level with a formalism improved by our group and co-workers [Phys. Rev. B 60, 13 380 (1999)]. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to optical response. The calculated refractive indices and SHG coefficients are in good agreement with the experimental values. On the basis of these calculations, the influence of the cations on the band gaps and the optical responses is evaluated. The results show that with the increase of their radius their contributions to SHG become slightly more pronounced.