GAO Hui,SHA Bei,SUN Gang,et al.Effect of As substituting for P in KDP crystal on the near ultraviolet laser-induced damage[J].Journal of Yanbian University,2015,41(01):50-52.
As代P点缺陷对KDP晶体近紫外光损伤的影响
- Title:
- Effect of As substituting for P in KDP crystal on the near ultraviolet laser-induced damage
- Keywords:
- KDP crystal; As; absorption of laser; optical quality
- 分类号:
- O771
- 文献标志码:
- A
- 摘要:
- 通过基于第一性原理的CASTEP软件计算发现,KDP晶体中As代P点缺陷的形成能约是4.0 eV,说明晶体中比较容易形成这种点缺陷.通过模拟点缺陷形成前后晶体的电子结构和能态密度发现,As替代P后,晶体能带宽度变为6.2 eV,这有可能会造成晶体对波长为355 nm的双光子吸收.As替代P后,As—O四面体体积增加,有利于金属离子以填隙的方式进入晶体,间接影响晶体光损伤阈值.
- Abstract:
- The electronic structure and energy state density of As substituting P in KPD crystal was studied by first principles. The calculated formation of As substituting for P is about 4.0 eV, it is easier to form in the crystal. The point defect narrows down the energy gap to about 6.2 eV, it corresponds to a two-photon absorption of 355 nm. The As—O tetrahedral volume increases, which contributes to metal ions in interstitial way into crystal, and may indirectly effect the optical damage.
参考文献/References:
[1] Carr C W, Radousky H B, Demos S G. Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms[J]. Phys Rev Lett, 2003,91:127402.
[2] Liu C S, Kioussis N, Demos S G, et al. Electron- or hole-assisted reactions of H defects in Hydrogen-Bonded KDP[J]. Phys Rev Lett, 2003,91:15505.
[3] Wang K P, Fang C S, Zhang J X, et al. First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals[J]. Phys Rev B, 2005,72:184105.
[4] Gao H, Sun X, Liu B A, et al. Effect of S substituting for P point defect on KDP Crystal-First principles study[J]. Chin Phys Lett, 2010,27:073101.
[5] 高慧,孙洵,刘宝安,等.第一性原理研究KDP晶体中Ba代K点缺陷[J].强激光与离子束,2011,23(5):1370-1372.
[6] 周广,卢贵武,吴冲,等.高压与掺杂对KDP晶体能带结构的影响[J].人工晶体学报,2013,42(4):587-592.
[7] Segall M D, Lindan P J D, Probert M J, et al. First principles simulation: ideas, illustrations and the CASTEP code[J]. Journal of Physics, 2002,14:2717-2744.
[8] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996,77:3865-3868.
[9] Davis J E, Hughes R S, Lee H W H. Ultraviolet-induced transient absorption in potassium dihydrogen phosphate and its influence on frequency conversion[J]. Chem Phys Lett, 1993,207:540-543.
[10] Liu C S, Zhang Q, Kioussis N, et al. Electronic structure calculations of intrinsic and extrinsic hydrogen point defects in KH2PO4[J]. Phys Rev B, 2003,68:224107.
[11] Eremina T A, Eremin N N, Furmanova N G, et al. Simulation of a defect region in KDP crystals doped with divalent iron ions[J]. Crystal Chemistry, 2001,46:82-87.
备注/Memo
收稿日期: 2014-09-26 基金项目: 齐鲁师范学院科研基金资助项目(2013L1307)作者简介: 高慧(1979—),女,工学博士,副教授,研究方向为材料物理与化学.