CAJ | 학술논문

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．
통과기우제일성원리적 CASTEP 연건계산발현，KDP 정체중 As 대 P 점결함적형성능약시4．0 eV，설명정체중비교용역형성저충점결함．통과모의점결함형성전후정체적전자결구화능태밀도발현，As 체대 P후，정체능대관도변위6．2 eV，저유가능회조성정체대파장위355 nm 적쌍광자흡수．As 체대 P 후，As—O 사면체체적증가，유리우금속리자이전극적방식진입정체，간접영향정체광손상역치．
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 ab-sorption 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.