PbWO_4晶体中的填隙氧及其对晶体光学性质的影响  

The interstitial oxygen atoms and its effects for optical properties of PWO crystals

作　　者：陈腾[1] 刘廷禹[1] 张启仁[1] 田东升[1] 张秀彦[1] 易志军[1] 

机构地区：[1]上海理工大学理学院,上海200093

出　　处：《物理学报》2007年第1期474-479,共6页Acta Physica Sinica

基　　金：上海市重点学科建设项目(批准号:T0501);上海市教育委员会发展基金(批准号:04EB09)资助的课题~~

摘　　要：运用GULP计算软件模拟计算了PbWO4(PWO)晶体中不同位置的填隙氧原子点缺陷的生成能,计算结果表明:当填隙氧原子存在于(WO4)2-的周围时,填隙氧原子点缺陷的生成能最低;进一步运用基于密度泛函理论的全数值自洽DV-Xα方法计算了包含填隙氧原子的PWO晶体的态密度,计算结果表明:当填隙氧处在(WO4)2-的周围时,容易与(WO4)2-上的一个或两个氧离子相互作用形成分子离子O22-或O34-,通过分析这些计算结果,认为PWO晶体中350nm吸收带的出现很可能与晶体中的氧分子离子有关.The positions of the interstitial oxygen atoms in PWO crystals are numerically simulated by. It was found that the formation energy of isolated point defect is small when oxygen atom exists around the （WO4）^2- . Based on the computed results, the total density of states and partial density of states of perfect PWO crystals and PWO crystals with interstitial oxygen atoms were calculated using DV-X α program. It is concluded that interstitial oxygen atoms will combine with oxygen ions of （WO4 ）^2- , forming oxygenic molecule ions which are related to the 350 nm absorption band.

关 键 词：PBWO4晶体 填隙氧原子 计算机模拟 态密度 

分 类 号：O734[理学—晶体学]