第一性原理研究KDP晶体中Ba取代K点缺陷
First principles study on point defect of Ba substituting for K in KDP crystals
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摘要: 用基于第一性原理的CASTEP模拟了Ba替代K缺陷前后形成的电子结构和能态密度。发现晶体能带宽度降至6.4 eV左右，对应着380 nm的双光子吸收，这一结果可以解释掺Ba晶体在紫外波段的吸收现象。Ba替代K点缺陷仅使其周围的晶格及电子结构发生轻微畸变，对晶体整体结构影响不大。Abstract: The electronic structure and energy state density of Ba substituting for K in KDP crystals was studied by first principles calculations. The point defect narrows down the energy gap to about 6.3 eV, which corresponds to a two-photon absorption of 390 nm. This can explain the absorption of Ba-doped KDP crystals in ultraviolet(UV) region. Moreover, the defect only makes the surrounding crystal lattice and electronic structure slightly distorted, and thus little impact is placed on the overall structure of the crystal.
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Key words:
- kdp crystal /
- ba /
- point defect /
- absorption in ultraviolet region /
- laser induced damage
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