High Power Laser and Particle Beams, Volume. 35, Issue 6, 061003(2023)

Effects of Fe and its cluster defects on laser damage of KDP and ADP crystals using first-principles

Tingting Sui1, Liening Wei2, Mingxia Xu2、*, Xinguang Xu2, Xun Sun2, and Xin Ju1、*
Author Affiliations
  • 1Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
  • 2School of Crystal Materials, State Key Laboratory of Crystal Materials, Shandong University, Ji’nan 250100, China
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    Due to the significant influence of metal impurity ions on the damage properties of crystals and the limitation of experimental conditions, the effect mechanism of Fe and its cluster defects remains unclear. In this paper, Fe and its cluster defects in KDP and ADP crystals are simulated by the method of first-principles, to determine their effects on crystal structure and optical properties. It is found that Fe atom entered into KDP and ADP crystals mainly by replacing P atom to form FeO4 group, and the relatively stable form is Fe3+. In addition, the magnetic condition has little effect on the structure and energy of the crystal, and the damage threshold of the crystal is mainly affected by the obvious optical absorption in the range of 200-300 nm. The cluster defects form when there is impurity of Fe, which could be recombined with VO through charge compensation, but hardly with VOH. The influence of the cluster defects is mainly the effect of Fe on the crystal structure and properties.


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    Tingting Sui, Liening Wei, Mingxia Xu, Xinguang Xu, Xun Sun, Xin Ju. Effects of Fe and its cluster defects on laser damage of KDP and ADP crystals using first-principles[J]. High Power Laser and Particle Beams, 2023, 35(6): 061003

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    Paper Information

    Category: Laser Damage of Optical Elements

    Received: Nov. 25, 2022

    Accepted: Mar. 15, 2023

    Published Online: Jul. 10, 2023

    The Author Email: Xu Mingxia (mxxu@sdu.edu.cn), Ju Xin (jux@ustb.edu.cn)