间隙Cai对KDP晶体电子结构和激光损伤影响的第一性原理研究

IF 1.9 4区材料科学 Q3 Chemistry

Crystal Research and Technology Pub Date : 2025-04-26 DOI:10.1002/crat.202400243

Longfeng Zhao, Wei Hong, Tingyu Liu, Hao Hu, Jiachen Zhu

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引用次数: 0

摘要

研究了间质钙缺陷对KDP晶体的影响。利用FNV方法计算了+1、+2和中性Ca间隙缺陷的形成能，证实了+2带电态的稳定性。中性缺陷是罕见的，这表明光学性质主要受+1和+2带电缺陷的影响。态密度分析表明，由于Ca-3d和O-2p轨道杂化，导带最小值减小。光吸收光谱在2.67和4.95 eV处出现新峰，表明激光损伤阈值降低，影响了KDP晶体的实际应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The Effects of the Interstitial Cai on the Electronic Structure and Laser Damage for KDP Crystals: A First-Principles Study

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The Effects of the Interstitial Cai on the Electronic Structure and Laser Damage for KDP Crystals: A First-Principles Study

The study investigates the impact of interstitial calcium defects on KDP crystals. Formation energies of +1, +2, and neutral Ca interstitial defects are calculated using the FNV method, confirming the stability of the +2 charged state. Neutral defects are rare, suggesting that optical properties are mainly influenced by +1 and +2 charged defects. The density of states analysis indicates a reduction in the conduction band minimum due to Ca-3d and O-2p orbital hybridization. Optical absorption spectra show new peaks at 2.67 and 4.95 eV, implying lowered laser damage thresholds and affecting practical KDP crystal applications.

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来源期刊

Crystal Research and Technology CRYSTALLOGRAPHY-

CiteScore

2.50

自引率

6.70%

发文量

121

审稿时长

1.9 months

期刊介绍： The journal Crystal Research and Technology is a pure online Journal (since 2012). Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of -crystal growth techniques and phenomena (including bulk growth, thin films) -modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals) -industrial crystallisation -application of crystals in materials science, electronics, data storage, and optics -experimental, simulation and theoretical studies of the structural properties of crystals -crystallographic computing