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
Figures & Tables(9)
Fig. 1. Crystal structures of the pristine KDP (a) and ADP (b) as well as the crystals with FeP (c, d) defects
Fig. 2. Schematic diagram of the structure for Fe replacing P atom
Fig. 3. Defect formation energies of the charged FeP defects in KDP and ADP as a function of Fermi energy with different magnetic states
Fig. 4. Micro-structural stress induced by various chemical bonds of FeP defect with different magnetic states in KDP and ADP crystals
Fig. 5. Partial density of states of KDP and ADP crystals with charged FeP defects in different magnetic states, and the insets are electronic charge differences of charged FeP defects with different magnetic states
Fig. 6. Imaginary part of the dielectric function
Table 1. Defect formation energies of the KDP crystal with Fe in different locations
View tableView in ArticleTable 1. Defect formation energies of the KDP crystal with Fe in different locations
location defect formation energy/eV FeH 8.7 FeP 2.74 FeK 12.59 Fei 16.10
Table 2. Defect formation energies of the KDP crystal with Fe atom in different locations
View tableView in ArticleTable 2. Defect formation energies of the KDP crystal with Fe atom in different locations
defect defect formation energy/eV KDP ADP VOH 8.56 0.15 FeP+VOH 24.38 16.41
Table 3. Fe−O bond lengths in KDP and ADP with different magnetic states
View tableView in ArticleTable 3. Fe−O bond lengths in KDP and ADP with different magnetic states
defects bond length of Fe−O/nm KDP ADP pristine P-O 0.155 0.155 NM FeP+ 0.162 0.160 NM FeP0 0.163 0.162 NM FeP− 0.166 0.165 NM FeP2− 0.170 0.169 FM FeP+ 0.162 0.160 FM FeP0 0.163 0.162 FM FeP− 0.166 0.165 FM FeP2− 0.191 0.169 AFM FeP+ 0.162 0.161 AFM FeP0 0.163 0.162 AFM FeP− 0.166 0.165 AFM FeP2− 0.170 0.169
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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
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)
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