Electronic structures,magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS₂ doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (S_NN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the S_NN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS₂, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS₂ applying in spintronic, optoelectronic and electronic devices.     

银纳米光催化4-二乙基对巯基苯胺偶联反应机理的研究

采用密度泛函理论(DFT)对4-二乙基对巯基苯胺在Ag5簇上的光诱导催化偶联反应机理进行了理论研究.在B3LYP/6-311+G(d,p)基组水平上(Ag采用赝势基组Lan L2DZ)对反应过程中所有的过渡态、中间体的几何构型进行了优化,通过能量和振动频率分析以及内禀反应坐标(IRC)计算证实了过渡态和中间体的合理性.研究发现4-二乙基对巯基苯胺吸附在银簇上发生偶联反应生成偶氮苯的关键在氨基端两个乙基的脱去,反应过程中存在交叉点,通过"系间窜越"行为才能完成催化偶联过程.     

Multiple magnetic transitions in single crystals of Ce<Subscript>12</Subscript>Fe<Subscript>57.5</Subscript>As<Subscript>41</Subscript> and La<Subscript>12</Subscript>Fe<Subscript>57.5</Subscript>As<Subscript>41</Subscript>

Measurements of magnetic and transport properties were performed on needle-shaped single crystals of Ce₁₂Fe_57.5As₄₁ and La₁₂Fe_57.5As₄₁. The availability of a complete set of data enabled a side-by-side comparison between these two rare earth compounds. Both compounds exhibited multiple magnetic orders within 2–300 K and metamagnetic transitions at various fields. Ferromagnetic transitions with Curie temperatures of 100 and 125 K were found for Ce₁₂Fe_57.5As₄₁ and La₁₂Fe_57.5As₄₁, respectively, followed by antiferromagnetic type spin reorientations near Curie temperatures. The magnetic properties underwent complex evolution in the magnetic field for both compounds. An antiferromagnetic phase transition at about 60 K and 0.2 T was observed merely for Ce₁₂Fe_57.5As₄₁. The field-induced magnetic phase transition occurred from antiferromagnetic to ferromagnetic structure. A strong magnetocrystalline anisotropy was evident from magnetization measurements of Ce₁₂Fe_57.5As₄₁. A temperature-field phase diagram was present for these two rare earth systems. In addition, a logarithmic temperature dependence of electrical resistivity was observed in the two compounds within a large temperature range of 150–300 K, which is rarely found in 3D-based compounds. It may be related to Kondo scattering described by independent localized Fe 3d moments interacting with conduction electrons.     

Stability of the DX- center in GaAs quantum dots

Using a first-principles band structure method, we study how the size of quantum dots affects the stability and transition energy levels of defects in GaAs. We show that, although a negatively charged DX- center is unstable in bulk GaAs:Si with respect to the tetrahedral coordinated Si(-)(Ga), it becomes stable when the dot size is small enough. The critical size of the dot is about 14.5 nm in diameter. The reason for the stabilization is the strong quantum-confinement effect, which increases the formation energy of Si(-)(Ga) more than that of the DX- defect center. Our studies show that defect properties in quantum dots could be significantly different from those in bulk semiconductors.     

Electronic band structure of a type-II ’W’ quantum well calculated by an eight-band k·p model

In this paper, we present an investigation of type-II 'W' quantum wells for the InAs/Ga_1-xIn_xSb/AlSb family, where 'W' denotes the conduction profile of the material. We focus our attention on using the eight-band k?p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period---AlSb/InAs/Ga_1-xIn_xSb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga_1-xIn_xSb layer and the alloy composition in Ga_1-xIn_xSb separately. In the last part, in order to compare the eight-band k?p model, we recalculate the conduction bands of the 'W' structure using the one-band k?p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained.     

离散可激发介质中早期后去极化对螺旋波影响的数值研究

通过考虑某些不应态也可以被激发,在离散可激发介质Greenberg-Hasting模型中引入早期后去极化行为,研究了早期后去极化对螺旋波的影响.数值结果表明:在适当选择参数下,早期后去极化对螺旋波有很大影响,这些影响包括使螺旋波漫游、漂移和破碎,导致螺旋波波纹被扭曲和波臂粗细交替变化,以及导致螺旋波的周期在两个值之间交替变化,产生从稳定螺旋波到呼吸螺旋波和反螺旋波的相变等.当不应态的激发阈值很高时,早期后去极化对螺旋波没有影响.对发生上述现象作了简要的讨论. 关键词： 离散可激发介质 螺旋波 早期后去极化     

空间分辨漫反射的一阶散射参量灵敏度

以输运理论的P3近似为基础,推导了空间分辨漫反射的一阶散射参量灵敏度的解析表示,并进行了数值分析,比较了散射参量对P3近似和漫射近似漫反射的影响.结果表明:在距光源两个输运平均自由程以内,该灵敏度与相应于漫射近似的灵敏度差别较为明显;距离光源约四个输运平均自由程附近,该灵敏度等于零,并且与光源之距与相应于漫射近似情况也...     

激光脉冲参数对冲击点火的影响

针对激光脉冲参数对冲击点火的影响进行理论分析和数值模拟.首先从冲击波的产生和碰撞过程出发,理论分析冲击脉冲峰值功率、脉宽和上升沿时间对点火的影响;然后通过数值模拟,以点火时间窗口作为评价标准,验证理论分析结果.研究表明:冲击脉冲峰值功率是点火成败的关键因素之一,脉冲宽度则需达到百皮秒以提供足够的点火能量,上升沿时间在小于600 ps的情况下不会对点火造成明显影响. 关键词： 冲击点火 激光冲击脉冲 点火时间窗口     

Co50Fe25-xMnxSi25系列合金的结构、磁性和半金属性研究

利用实验和能带计算相结合的方法,对介于两种预期的半金属Heusler合金Co₂FeSi和Co₂MnSi间的四元合金Co₅₀Fe_25-xMn_xSi₂₅的晶体结构、磁性、能带结构和半金属性进行了研究.采用考虑库仑相互作用的的广义梯度近似方法计算了系列合金的能带结构,通过与实验结果进行对比,揭示了成分变化过程中合金分子磁矩及原子磁矩的变化规律.研究发现, 关键词： 磁性 半金属 Heusler合金