【摘要】 应用GULP软件按照能量最低原理确定了钨酸铅(PWO)晶体中填隙氧离子的位置,再用CASTEP软件计算了完整PWO晶体和含有填隙氧离子的PWO晶体的总态密度、分态密度和吸收光谱.计算结果表明,填隙氧离子的存在不会造成PWO晶体可见光区的显著吸收;PWO晶体中的绿光中心可能起源于WO4+Oi.更多还原

【Abstract】 The electronic structures and absorption spectra of PWO crystals containing interstitial oxygen ion were calculated using code CASTEP based on density functional theory with lattice structure optimized.It is shown that: the interstitial oxygen ion in the perfect PWO crystal doesn’t cause any absorption in the visible region;the green emission of lead tungstate origin is closely related to the interstitial oxygen ion,and probably originates from the center of WO4+Oi.更多还原