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
- High Power Laser and Particle Beams
- Vol. 35, Issue 6, 061003 (2023)
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 ε 2 (ω ) of charged FeP defects with different magnetic states in KDP and ADP crystals
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Table 1. Defect formation energies of the KDP crystal with Fe in different locations
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Table 2. Defect formation energies of the KDP crystal with Fe atom in different locations
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Table 3. Fe−O bond lengths in KDP and ADP with different magnetic states
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