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。
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.
出处
《强激光与粒子束》
EI
CAS
CSCD
北大核心
2011年第5期1370-1372,共3页
High Power Laser and Particle Beams
基金
国家自然科学基金项目(10676019
50721002)
新世纪优秀人才支持计划项目(NCET-10-0526)
关键词
磷酸二氢钾晶体
BA
点缺陷
紫外光吸收
光损伤
KDP crystal
Ba
point defect
absorption in ultraviolet region
laser induced damage