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

作　　者：高慧[1,2] 孙洵[1] 刘宝安[1] 纪少华[1] 徐明霞[1] 许心光[1] 赵显[1] 

机构地区：[1]山东大学晶体材料国家重点实验室,济南250100 [2]齐鲁师范学院物理系,济南250013

出　　处：《强激光与粒子束》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)

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.

关 键 词：磷酸二氢钾晶体 BA 点缺陷 紫外光吸收 光损伤 

分 类 号：O771[理学—晶体学]