人工晶体学报2026，Vol.55Issue(4)：566-573,8.DOI:10.16553/j.cnki.issn1000-985x.2025.0255
RE2SiO5(RE=Sc,Y,La)结构稳定性及掺杂效应的理论研究
Theoretical Studies on the Structural Stability and Doping Effects of RE2SiO5(RE=Sc,Y,La)
摘要
Abstract
Rare earth silicates RE2SiO5(RE=rare earth)with significant applications as laser host,scintillator,thermal barrier coatings,and quantum memory devices,generally exhibit two distinct structural phases:X1-type(lower temperature,space group P21/c)and X2-type(higher temperature,space group C2/c).Each structure contains two unique sites hosting the rare earth ions,characterized by different coordination numbers(CNs).Theoretical calculations with the electronic structure and molecular dynamics software package CP2K were performed to better understand the structural stabilities of these compounds and the preferential site occupations of doping rare earth ions.The Gaussian basis set and the Perdew-Burke-Ernzerhof for solids(PBEsol)functional were employed due to their high computation speed and their reliable structural optimization results for solid materials.According to the results from theoretical calculations,it is found that the dispersion correction plays a vital role in correctly predicting the relative structural stability of the RE2SiO5 phases.Furthermore,the doping behaviors of rare earth ions with varying sizes in Y2SiO5 are systematically investigated.Our findings reveal that in both phases,Y1 site(CN=9 for X1-type,and CN=7 for X2-type)is preferentially occupied by larger ions like La3+,while smaller ions such as Sc3+demonstrate greater stability at Y2 site(CN=7 for X1-type,and CN=6 for X2-type).These results provide valuable insights into the structural properties and doping mechanisms of this class of crystals.关键词
稀土硅酸盐/第一性原理/结构相变/结构稳定性/掺杂/荧光粉/闪烁体材料Key words
rare earth silicate/first-principle/structural phase transition/structural stability/doping/phosphor/scintillator material分类
通用工业技术引用本文复制引用
姜千玥,李如康..RE2SiO5(RE=Sc,Y,La)结构稳定性及掺杂效应的理论研究[J].人工晶体学报,2026,55(4):566-573,8.基金项目
National Natural Science Foundation of China(52172010) （52172010）
