Effects of Fe and its cluster defects on laser damage of KDP and ADP crystals using first-principles
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摘要: 由于金属杂质离子对晶体损伤性质有不容忽视的影响，受实验条件限制，Fe及其团簇缺陷对晶体的影响机制尚不明确。采用第一性原理的方法，对磷酸二氢钾（KDP）和磷酸二氢铵（ADP）晶体中的Fe及其团簇缺陷进行模拟研究，确定其对晶体结构及光学性质方面的影响。研究发现，Fe进入KDP和ADP晶体中主要以取代P原子形成FeO4基团最稳定，且其稳定形式以Fe3+为主。磁性状态研究发现磁性条件对晶体的结构和能量影响不大，Fe对晶体的损伤主要通过引起200～300 nm范围明显的光学吸收影响损伤阈值。Fe进入晶体中形成团簇缺陷可通过电荷补偿与O空位（VO）复合，几乎不会与OH空位（VOH）复合，团簇缺陷以Fe对晶体结构和性质的影响为主。Abstract: 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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Key words:
- KDP crystal /
- ADP crystal /
- defect /
- laser damage /
- first-principles
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图 1 完美KDP和ADP晶体及其FeP缺陷的结构模型
Figure 1. Crystal structures of the pristine KDP (a) and ADP (b) as well as the crystals with FeP (c, d) defects
图 2 Fe替代P原子的结构示意图
Figure 2. Schematic diagram of the structure for Fe replacing P atom
图 3 KDP和ADP晶体中不同磁性状态下FeP缺陷形成能随费米能级的变化
Figure 3. Defect formation energies of the charged FeP defects in KDP and ADP as a function of Fermi energy with different magnetic states
图 4 不同磁性状态下KDP和ADP晶体中FeP缺陷的各化学键引起的微观应力变化
Figure 4. Micro-structural stress induced by various chemical bonds of FeP defect with different magnetic states in KDP and ADP crystals
图 5 KDP和ADP晶体中不同磁性条件下FeP 缺陷电荷态的分态密度图，插图为各状态下缺陷的差分电荷密度图
Figure 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
图 6 KDP和ADP晶体中不同磁性条件下FeP缺陷电荷态的介电函数虚部ε2 (ω)
Figure 6. Imaginary part of the dielectric function ε2 (ω) of charged FeP defects with different magnetic states in KDP and ADP crystals
表 1 KDP晶体中Fe取代不同位点的模型体系的缺陷形成能
Table 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 
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表 2 KDP和ADP晶体中Fe团簇缺陷的缺陷形成能
Table 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
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表 3 KDP和ADP晶体不同磁性条件下Fe−O键的键长变化
Table 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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