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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First-principles study of the effect of La substitution on the electronic and optical properties of Pb(ZrxTi1-x)O-3 crystal
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First-principles study of the effect of La substitution on the electronic and optical properties of Pb(ZrxTi1-x)O-3 crystal

机译：La替代对Pb（ZrxTi1-x）O-3晶体的电子和光学性质的影响的第一性原理研究

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摘要

We studied the optical and electronic properties of Pb0.92La0.08(Zr0.67Ti0.33)O-3 compound (PLZT). Calculations were performed in the framework of density functional theory (DFT), using the full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) for correlation potential. Optical properties were obtained using Kramers-Kronig transformations in the imaginary dielectric tensor. The result shows that this compound is a direct band gap insulator with an energy gap of about 2.29 eV, which is comparable with the experimental result. It also has a little birefractive character, which has been confirmed by experiment. We also obtained the refraction index in 665 nm as about 2.58, which is in good agreement with its experimental value, i.e. 2.36.
机译：我们研究了Pb0.92La0.08（Zr0.67Ti0.33）O-3化合物（PLZT）的光学和电子性质。计算是在密度泛函理论（DFT）的框架内进行的，其中使用了全势线性化增强平面波（FP-LAPW）方法和广义梯度近似（GGA）进行相关势分析。使用虚构介电张量中的Kramers-Kronig变换获得光学特性。结果表明，该化合物是一种能带隙约为2.29 eV的直接带隙绝缘子，与实验结果相当。它也具有一点双折射特性，这已经通过实验证实。我们还获得了在665 nm处的折射率约为2.58，这与其实验值（即2.36）非常吻合。

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