掺K钨酸铅晶体的计算机模拟

应用计算机模拟方法计算分析了掺杂K离子的PbWO4晶体，在不同杂质离子浓度下，K离子的位置及伴随的各种可能存在的缺陷的生成能，明确了晶体掺杂后的缺陷化学及相应的缺陷反应，揭示了低浓度掺K^ ：PbWO4的350nm吸收带减弱的原因．计算结果表明，高浓度掺K离子将消除420nm吸收带，改善PbWO4晶体的抗辐照损伤性能．

Computer simulation of K-doping PbWO4 crystal

The positions of the impurity K ion in the crystal are simulated by computer technology.The corresponding various kinds of defects in the K:PbWO_4 are calculated.The defect chemistry and the defect reactions with the different impurity concentration doping PWO crystal are studied.The origin of the decrease of the 350 nm absorption band of K:PbWO_4 under low concentration is discussed,and the previous experimental results are recurred by computer simulation.The calculated results show that the 420 nm absorption band will be eliminated and the property of the light induced refraction will be enhanced under the condition of heavily doped K:PbWO_4.