硼酸铝钇单晶的光学二次谐波（理论模拟与实验）
Optical second harmonic generation in Yttrium Aluminum Borate single crystals (theoretical simulation and experiment)
摘要：
本文报道了YAl_3（BO_3）_4（YAB）单晶在两个主张量分量xyz和yyy下的二阶非线性的实验测量结果。采用全势线性缀加平面波（FP-LAPW）方法，对硼酸铝钇YAl 3（BO 3）4（YAB）晶体的线性和非线性光学系数进行了第一性原理计算。我们的计算结果表明，大的各向异性的线性和非线性光学性能。所观察到的依赖性的静态频率限制和频率的二阶极化率可能是一个结果的不同贡献的电子-声子相互作用。计算二阶SHG磁化率chi_{123} ^{（2）}（ω）、chi_{112} ^{（2）}（ω）、chi_{222} ^{（2）}（ω）和chi_{213} ^{（2）}（ω）的虚部。我们发现，2（ω）带间和带内的贡献chi_{ijk} ^{（2）}<$（ω）的实部和虚部显示相反的符号。计算的二阶极化率与实验测量值相当吻合。
英文摘要：
Experimental measurements of the second order susceptibilities for the second harmonic generation are reported for YAl3(BO3)4 (YAB) single crystals for the two principal tensor components xyz and yyy. First principles calculation of the linear and nonlinear optical susceptibilities for Yttrium Aluminum Borate YAl3(BO3)4 (YAB) crystal have been carried out within a framework of the full-potential linear augmented plane wave (FP-LAPW) method. Our calculations show a large anisotropy of the linear and nonlinear optical susceptibilities. The observed dependences of the second order susceptibilities for the static frequency limit and for the frequency may be a consequence of different contribution of electron-phonon interactions. The imaginary parts of the second order SHG susceptibility chi_{123}^{(2)}(omega), chi_{112}^{(2)}(omega), chi_{222}^{(2)}(omega), and chi_{213}^{(2)}(omega) are evaluated. We find that the 2(omega) inter-band and intra-band contributions to the real and imaginary parts of chi_{ijk}^{(2)}ł(omega) show opposite signs. The calculated second order susceptibilities are in reasonably good agreement with the experimental measurements.
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