硫代没食酸锂(LiGaS2)光学和电子参数的探索

2011 International Conference and Seminar on Micro/Nanotechnologies and Electron Devices Proceedings Pub Date : 2011-08-30 DOI:10.1109/EDM.2011.6006881

V. Atuchin, L. Isaenko, V. Kesler, Zheshuai Lin, S. Lobanov

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引用次数: 0

摘要

采用实验和理论两种方法研究了红外晶体LiGaS2的电子和光学性质。在x射线光电子能谱复制测量的基础上，用GGA+U方法修正了Ga三维轨道的电子结构。利用第一性原理理论确定了LiGaS2的线性和非线性光学参数，并与先前发表的实验结果进行了比较。理论参数与实验参数吻合较好。

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Exploration of optical and electronic parameters of lithium thiogallate (LiGaS2)

Electronic and optical properties of the infrared crystal LiGaS2 are studied by both experimental and theoretical methods. Based on the X-ray photoelectron spectros-copy measurements, the electronic structures of Ga 3d orbitals are corrected by the GGA+U methods. Linear and nonlinear optical parameters of LiGaS2 are determined by the first-principles theory and compared with earlier published experimental results. Good agreement is obtained between theoretical and experimental parameters.

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2011 International Conference and Seminar on Micro/Nanotechnologies and Electron Devices Proceedings

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