Ab initio lattice relaxation and compensation mechanism for the lightly fluorine doped PbWO4

作者：Tao K^*; Zhang QR; Liu TY; Zhang FW

来源：Physica Status Solidi A-Applications and Materials Science, 2005, 202(13): 2413-2418.

DOI：10.1002/pssa.200520074

The lattice structure of lightly F-doped PbWO4 (F- : PWO) crystal is optimized within the framework of density functional theory. The lattice relaxation results demonstrate that the F ion and two longer-bond O2- ions shift towards V-Pb(2-) while other O(2-)ions and cations Ph2+ and W6+ shift outwards. By analyzing the electronic structure of lightly F-:PWO crystals, the role of the F in F:PWO is revealed and it can also be concluded that the two longer-bond O2- could share a hole forming a diatomic molecular ion O-2(3-) Thus the V-Pb(2-) is completely compensated by a F ion and a diatomic molecular ion O-2(3-). Thus the doping of the F- ion could effectively restrict the formation of [O-2(3-)-V-Pb-O-2(3-)] and weaken the 420 nm absorption band and improve the scintillation property of the PWO.

• 出版日期2005-10
• 单位上海理工大学