First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO2 photocatalyst

First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, formation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped TiO₂. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.     

Micromegas探测器计数曲线、增益以及能量分辨特性的研究

介绍了自行研制的Micromegas探测器的基本结构和工作原理. 在不同工作气体(Ar和CO₂)配比条件下,利用⁵⁵Fe放射源对该探测器的能量分辨、计数曲线和气体增益等特性进行了较为详尽的测试. 对相关结果进行了讨论. 关键词： Micromegas探测器 计数曲线 能量分辨率 增益     

First-principles study of the electronic and optical properties of the （Y,N）-codoped anatase TiO2 photocatalyst

First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures,formation energies,and electronic and optical properties of Y-doped,N-doped,and(Y,N)-codoped TiO 2.The calculated results show that Y and N codoping leads to lattice distortion,easier separation of photogenerated electron-hole pairs and band gap narrowing.The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping,which enhances visible-light photocatalytic activity.     

~(133)Ba面源效率转移法刻度~(133)Xe气体源HPGe探测效率

提出使用面源进行效率转移法刻度133 Xe气体体源的探测效率。使用133 Ba面源模拟刻度放射性133 Xe气体体源的探测效率,在刻度的过程中利用137 Cs与133Ba的峰效率比值及133 Ba面源远端无符合相加效应,137 Cs能峰远近都无符合相加效应等,结合软件模拟建立远近距离峰效率比值的关系,来解决133 Ba的符合相加效应。最后,使用面源效率转移法进行气体体源效率刻度,转移法刻度结果和面源模拟法刻度计算值的偏差在±1%以内。     

ST-401薄塑料闪烁体中子能量响应测量技术研究

利用中国原子能科学研究院核工业放射性计量测试中心的5SDH-2串列加速器进行了ST-401薄塑料闪烁体的能量响应实验.选用T(p,n)³He反应和D(d,n)³He反应作为中子源，子源，中子束流采用复合屏蔽体进行准直，源强采用正比计数管和半导体望远镜进行监测，实验测量了厚度从0.16mm到2.00mm的八种规格薄闪烁体的能量响应曲线，对实验的结果的不确定度进行了分析.结果表明探测器的灵敏度随着晶体厚度的增加而增加，对于一定厚度的薄闪烁体，随着中子能量的增加，探测器的能量响应曲线坡度不大. 关键词： 塑料闪烁体 能量响应 正比计数器 半导体反冲质子望远镜     

紧紧抓住“任意一点”或点“滑动”的条件巧解填空选择题

在有些数学题目中,常有某些一般交待性的条件不为同学们所重视,如"任意一点"或点在某线上"滑动",若能从中挖掘出题目隐藏的含意,就可以迅速简捷地解决问题,下面通过几个例子加以说明.     

4He闪烁裂变中子探测器的中子灵敏度

对4He闪烁裂变中子探测器的中子灵敏度进行了理论和实验研究。采用蒙特卡罗方法模拟了不同能量中子和不同厚度裂变靶产生的裂变碎片在4He中的能量沉积,计算结果表明:中子在4He气中的能量沉积曲线和裂变碎片的能量沉积曲线能够互补,从而使探测器对中子的能量响应变得更平坦;探测器的中子灵敏度为10-15 Ccm2量级。并对探测器的中子灵敏度进行了实验标定,实验结果与理论计算结果较为一致。     

Structural, elastic, phonon and electronic properties of a MnPd alloy

The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first-principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L10 (AFM-L10) phase through the intermediate paramagnetic L10 (PM-L10 ) phase has been explored theoretically. The obtained negative shear modulus C′= (C11-C12)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 →AFM-L10 transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.     

第一性原理计算MAlH4(M=Na,K)的结构和弹性性质

基于密度泛函理论研究并比较了两种储氢材料NaAlH₄和KAlH₄的晶格参数,弹性性质和电子结构.计算结果表明NaAlH₄和KAlH₄都是绝缘体,Al—H之间是共价键,M(M=Na,K)与AlH₄之间是离子键.NaAlH₄和KAlH₄的弹性常数都比较小而且NaAlH₄的弹性常数要大于KAlH₄的弹性常数,对此给予了解释. 关键词： 配位金属氢化物 电子结构 弹性性质