The Effects of the Interstitial Ca<sub>i</sub> on the Electronic Structure and Laser Damage for KDP Crystals: A First‐Principles Study
Abstract 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.
Authors
- Wei Hong (ORCID: https://orcid.org/0000-0002-1731-8942)
- Longfeng Zhao (ORCID: https://orcid.org/0000-0002-0642-3798)
- Hao Hu (ORCID: https://orcid.org/0000-0002-1403-4899)
- Tingyu Liu (ORCID: https://orcid.org/0000-0003-0968-187X)
- Jiachen Zhu
Institutions
- University of Shanghai for Science and Technology (CN)
- Laser Fusion Research Center
Publication Details
- Journal
- Crystal Research and Technology
- Published
- 2025-04-26
- DOI
- https://doi.org/10.1002/crat.202400243
- Citations
- 2
- Primary Topic
- ZnO doping and properties
- Type
- article
- Field-Weighted Citation Impact
- 1.04