Open AccessTheoretical study on defects in PbWO4:Y crystal
Author(s) -
Liu Feng-Song,
Ming Gu,
Mingzhen Yao,
Liang Liu,
Chen Ming-nan
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.2274
Subject(s) - dopant , crystal (programming language) , ion , materials science , cluster (spacecraft) , crystallography , crystal structure , state (computer science) , physics , atomic physics , condensed matter physics , doping , optoelectronics , chemistry , computer science , quantum mechanics , programming language , algorithm
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.