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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.
GULP calculation software was used to simulate the formation energy of the defects of oxygen vacancies at different positions in the PbWO4 (PWO) crystal. The calculation results show that when the interstitial oxygen atoms exist in the periphery of (WO4) 2-, interstitial oxygen atoms The density of PWO crystals containing interstitial oxygen atoms is calculated using the full numerical self-consistent DV-Xα method based on density functional theory. The calculated results show that when the interstitial oxygen is in the region of (WO4) 2-, it is easy to interact with one or two oxygen ions on (WO4) 2- to form molecular ions O22- or O34-. By analyzing these calculations, it is considered that the appearance of the 350 nm absorption band in the PWO crystal is likely to be related to Oxygen molecules in the crystal ions.