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国家自然科学基金(11247023)

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Sr(Ti<sub>0.875</sub>Fe<sub>0.125</sub>)O<sub>3</sub>薄膜能带结构的垂直应变调控效应研究
2017年
本文采用密度泛函理论框架下考虑强关联效应的广义梯度近似方法(GGA + U)研究了SrTi1-xFexO3(x = 0.125)薄膜的能带结构,又利用c轴晶格常数拉伸或压缩模拟了SrTi0.875Fe0.125O3薄膜中的垂直张应变和压应变。在基态晶胞结构下,Fe掺杂离子导致了晶胞内空间电荷密度重新排布,并使得非磁性离子周围出现了磁化密度分布。同时借助不同强度的垂直应变作用,实现了SrTi0.875Fe0.125O3薄膜能带结构的连续变化。进而发现垂直张应变能够在很大程度上改善SrTi0.875Fe0.125O3薄膜的半金属特性。
周海林陈曦雯姚璐李硕陈高远赵润马春兰
关键词:密度泛函理论
Investigation on Luminescent Properties of Eu-doped GaN Polycrystalline Prepared by Solid-state Reaction
2016年
Eu-doped GaN was prepared by solid-state reaction with Ga_2O_3,Eu_2O_3 and NH_3 applied as raw materials.The structural and optical properties were investigated.According to XRD results,wurtzite-type GaN powder without Eu_2O_3phase was obtained at 1000℃ and the grain size was about 20 run.Compared to the undoped GaN powder,all the Raman peaks of Eu-doped GaN powder were shifted towards lower phonon frequency about 2-6 cm^(-1),which may be resulted from the strain caused by the Eu^(3+) doping.The cathodo-luminescence(CL) spectra were measured from 80 to 293 K.Ultraviolet luminescence and Eu^(3+) luminescence were both observed when the temperature was below 200 K.When the temperature was increased to 293 K,the ultraviolet luminescence disappeared.However,the intensity of Eu^(3+) luminescence was nearly not influenced by temperature.A donor-acceptor pair(DAP) model based on O_N and Mg_(Ga) was pointed out for explaining the luminescence mechanism.The cathodo-luminescence spectra of nominal 1.0%,2.0%,3.0%and 5.0%(mole fraction) Eu-doped GaN at room temperature were summarized,which suggestes the 2.0%Eu-doped GaN has the highest Eu luminescent intensity.
WANG XiaodanMO YajuanSHI JianpingZENG XionghuiWANG JianfengXU Ke
关键词:EUROPIUMLUMINESCENCE
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