基于密度泛函理论的第一性原理的Vienna Ab initio Simulation Package(VASP)软件系统研究了Mg7TMH16(TM=Sc,Ti,V,Y,Zr,Nb)的晶体结构和电子性能.分析了结合能和形成焓,计算得到的结合能显示Mg7TiH16和Mg7NbH16的稳定性最强,形成焓的变...基于密度泛函理论的第一性原理的Vienna Ab initio Simulation Package(VASP)软件系统研究了Mg7TMH16(TM=Sc,Ti,V,Y,Zr,Nb)的晶体结构和电子性能.分析了结合能和形成焓,计算得到的结合能显示Mg7TiH16和Mg7NbH16的稳定性最强,形成焓的变化表明Mg7TMH16具有比MgH2更低的分解温度,电子态密度显示Mg7TMH16表现出明显的金属特性.展开更多
The powder samples of Ca_(9)Sc(PO_(4))_(7):xDy^(^(3+))white emitting phosphors were prepared via a solid state reaction technique.The Ca_(9)Sc(PO_(4))_(7):Dy^(3+)samples were researched by using the GSAS Rietveld refi...The powder samples of Ca_(9)Sc(PO_(4))_(7):xDy^(^(3+))white emitting phosphors were prepared via a solid state reaction technique.The Ca_(9)Sc(PO_(4))_(7):Dy^(3+)samples were researched by using the GSAS Rietveld refinement and X-ray diffraction(XRD) methods,and SEM images and elemental maps were recorded.Under 350 nm excitatio n,the emission spectra of Ca_(9)Sc(PO_(4))_(7):xDy^(3+)samples have two obvious peaks and one weak peak at 484,572 and660 nm,corresponding to the characteristic electron transitions of(^(4)F_(9/2)→ ^(6)H_(15/2),blue),(^(4)F_(9/2)→ ^(6)H_(13/2),yellow) and(^(4)F_(9/2)→ 6 H11/2,red),respectively.The concentration quenching effect,decay lifetime and thermal quenching of the as-synthesized Ca_(9)Sc(PO_(4))_(7):Dy^(3+)samples were researched systematically.The Ca_(9)Sc(PO_(4))_(7):0.02 Dy^(3+)phosphor possesses a good thermal stability,of which the emission intensity at 423 K can maintain 79% of the initial value(273 K).In addition,through the study of the chro maticity coordinates of the Ca_(9)Sc(PO_(4))_(7):0.02 Dy^(3+)phosphor,it is found that it is located in the white region,and the Commission Internationalede L’Eclairage(CIE) chromaticity coordinates are(0.339,0.389),The above results show that Ca_(9)Sc(PO_(4))_(7):xDy^(3+)phosphors can be excellent candidate material for applications in NUV-excited white LEDs.展开更多
文摘基于密度泛函理论的第一性原理的Vienna Ab initio Simulation Package(VASP)软件系统研究了Mg7TMH16(TM=Sc,Ti,V,Y,Zr,Nb)的晶体结构和电子性能.分析了结合能和形成焓,计算得到的结合能显示Mg7TiH16和Mg7NbH16的稳定性最强,形成焓的变化表明Mg7TMH16具有比MgH2更低的分解温度,电子态密度显示Mg7TMH16表现出明显的金属特性.
基金Project supported by the National Key Research and Development Program of China(2018YFD0901505)the Science and Technology Cooperation Program between Jilin Province and Chinese Academy of Sciences(2019SYHZ0008)。
文摘The powder samples of Ca_(9)Sc(PO_(4))_(7):xDy^(^(3+))white emitting phosphors were prepared via a solid state reaction technique.The Ca_(9)Sc(PO_(4))_(7):Dy^(3+)samples were researched by using the GSAS Rietveld refinement and X-ray diffraction(XRD) methods,and SEM images and elemental maps were recorded.Under 350 nm excitatio n,the emission spectra of Ca_(9)Sc(PO_(4))_(7):xDy^(3+)samples have two obvious peaks and one weak peak at 484,572 and660 nm,corresponding to the characteristic electron transitions of(^(4)F_(9/2)→ ^(6)H_(15/2),blue),(^(4)F_(9/2)→ ^(6)H_(13/2),yellow) and(^(4)F_(9/2)→ 6 H11/2,red),respectively.The concentration quenching effect,decay lifetime and thermal quenching of the as-synthesized Ca_(9)Sc(PO_(4))_(7):Dy^(3+)samples were researched systematically.The Ca_(9)Sc(PO_(4))_(7):0.02 Dy^(3+)phosphor possesses a good thermal stability,of which the emission intensity at 423 K can maintain 79% of the initial value(273 K).In addition,through the study of the chro maticity coordinates of the Ca_(9)Sc(PO_(4))_(7):0.02 Dy^(3+)phosphor,it is found that it is located in the white region,and the Commission Internationalede L’Eclairage(CIE) chromaticity coordinates are(0.339,0.389),The above results show that Ca_(9)Sc(PO_(4))_(7):xDy^(3+)phosphors can be excellent candidate material for applications in NUV-excited white LEDs.
