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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
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~~
关键词
PBWO4晶体
填隙氧原子
计算机模拟
态密度
PbWO4 , interstitial oxygen atoms, computer simulation, density of states
