%0 Journal Article
%T Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study<br>Effect of S Substitution for P Point Defects in KDP Crystals： First-Principles Study
%A GAO Hui
%A SUN Xun
%A LIU Bao-An
%A XU Ming-Xia
%A HU Guo-Hang
%A XU Xin-Guang
%A ZHAO Xian
%A <br>高慧
%A 孙洵
%A 刘宝安
%A 徐明霞
%A 胡国行
%A 许心光
%A 赵显
%J 中国物理快报
%D 2010
%I 
%X The electronic structure and geometric distribution of phosphor replaced by sulfur in potassium dihydrogen phosphate (KDP) are investigated by first-principles calculations. The point defect narrows down the energy gap to about 4.9 eV, corresponding to a two-photon absorption of 355 nm after correction. This can explain the decrease of the laser damage resistance in KDP crystals. Moreover, the defects twist the crystal structure and weaken bonds, especially the O-H bonds, so these bonds may be the first sites to crack under laser irradiation.
%K 31
%K 15
%K Ae
%K 71
%K 20
%K -b
%K 71
%K 15
%K Mb<br>KDP晶体
%K 晶体缺陷
%K 第一性原理
%K 磷酸二氢钾
%K 第一原理计算
%K 双光子吸收
%K 几何分布
%K 电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=FA48138DBC878816D9DBC49858FAA905&yid=140ECF96957D60B2&vid=DB817633AA4F79B9&iid=DF92D298D3FF1E6E&sid=E203FB1A272C9DD2&eid=0D0D661F0B316AD5&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=15