摘要
通过基于第一性原理的CASTEP计算发现,KDP晶体中Si代P点缺陷的形成能约是12.18 eV,比较难在晶体中形成。模拟了此种点缺陷形成前后晶体的电子结构和能态密度,发现Si替代P后,晶体带隙宽度几乎没有变化,说明这种点缺陷不会引起晶体对光的额外吸收。Si替代P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。
： The calculated formation of Si substituting for P is about 12. 18eV by using first principles. The electron structure and energy density has also been studied. The energy gap is the same as that of perfect crystal. This means the defect can not cause extra absorption of laser in KDP crystals. This defect only makes the surrounding crystal lattice and electron structure slightly distorted and little impact is made on the overall structure of the crystal.
出处
《齐鲁师范学院学报》
2012年第2期114-117,共4页
Journal of Qilu Normal University
关键词
KDP晶体
SI
光吸收
光学质量
KDP crystal
Si
Absorption of laser
Optical quality
