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中国物理学会期刊

掺钇钨酸铅晶体缺陷的理论研究

CSTR: 32037.14.aps.52.2274

Theoretical study on defects in PbWO4:Y crystal

CSTR: 32037.14.aps.52.2274
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  • 采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法,计算了掺钇PbWO4 晶体中多 种相关缺陷的电荷分布和不同团簇缺陷结合能,由能量最低原理发现[2(Y3+Pb)-V″Pb]缺陷在各相关缺陷形式中最为稳定.并运用过渡 态方法计算了轨 道跃迁的激发能,算出掺Y后晶体中O2p→Y4d的跃迁能量为3.9eV,表明掺Y不会引起晶体中3 50nm和420nm吸收.从掺Y对PbWO4晶体电子结构的影响来看,其作用机理与掺La 的情况也有较大差异.

     

    The electronic structures and binding energy of the defects related to Y3+ dopants in PbWO4 crystals have been investigated by the relativi stic self-consistent discrete variational embedded cluster method.The results show that [2(Y3+Pb)-VPb”] is more stable than the other Y3+ r elated defects.Using the transition state method,we find that the transition ene rgy of O2p→Y5d is about 3.9eV.This signifies that Y3+ ions will not res ult in the absorptions at 350nm and 420nm in the PbWO4 crystal.Moreov er,the ef fect on electronic structure in PbWO4 caused by Y dopants is differen t from that caused by La dopants.

     

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