熔融碱法制备三重价态钙钛矿锰氧化物

以MnO₂, Ca(OH)₂和La(OH)₃为反应原料, 在惰性气氛、 低温(500 ℃)熔融KOH体系中合成了具有菱形钙钛矿结构Ca, K共掺杂的La_0.64Ca_0.25K_0.11MnO₃纳米材料, 并对Mn的价态及磁学性能等进行了讨论. X射线光电子能谱(XPS)分析结果表明, La_0.64Ca_0.25K_0.11MnO₃纳米材料中的Mn具有三重混合价态, 其零场冷却低温磁化率曲线表现出顺磁-铁磁转变, 居里温度(T_c)为280 K.     

掺杂镧、钇的铽(Ⅲ)乙酰丙酮三元配合物的合成及荧光性质研究

合成了四个系列稀土掺杂铽乙酰丙酮(Hacac)三元配合物RExTb1-x(acac)3phen和RExTb1-x(acac)3bipy(RE=La,Y;x=0,010,020,030,050,070,090,100;phen1,10邻菲罗啉;bipy2,2’联吡啶)。通过红外光谱、X射线粉末衍射对配合物进行了表征。对各系列配合物进行荧光光谱研究,发现La3+,Y3+对Tb3+离子均有荧光增敏作用,并且La3+>Y3+。当x=01～03,多数掺杂配合物比未掺杂铽三元配合物具有更好的发光性能。     

密度泛函理论研究纯的及不同掺杂原子石墨烯和CaH2分子相互作用

本研究采用密度泛函理论研究了纯的及V, Fe, Ni, Pd, Si, P, S和Cl掺杂原子对石墨烯和CaH2分子之间相互作用. 研究结果发现CaH2分子与所有石墨烯表面均具有较大的相互作用, 而CaH2分子与掺杂石墨烯相互作用都大于与纯石墨烯的相互作用, 在所有掺杂原子中, 其中与Pd掺杂石墨烯具有最大的相互作用, S次之, 其它掺杂石墨烯与CaH2分子相互作用能力相差不大. 这些结果表明虽然所有石墨烯均有助于CaH2中H原子的脱附, 但掺杂石墨烯脱附能力仍然大于纯的石墨烯. 在掺杂原子中, Pd和S掺杂石墨烯对CaH2中H原子的脱附效果最好, 其它的掺杂原子脱附效果相差不明显. 此研究结果将有望为CaH2分子在石墨烯基材料中吸氢-脱氢行为提供有用的理论参考价值.     

铁电纳米材料BaTiO_3的激光拉曼光谱分析

铁电纳米材料BaTiO_3具有尺寸均匀,形貌统一的单晶纳米立方体结构。以LRS-Ⅲ型激光拉曼/荧光光谱仪为测量仪器研究其在固体纳米材料BaTiO_3分析中的应用。用碱热法制作得到4种无掺杂铁电纳米材料BaTiO_3,分别标记为纯1、纯2、纯3、纯4,将四种固体纳米材料作为标样待测;另取两个不同浓度Eu(铕)元素掺杂的材料分别标记为掺杂1、掺杂2待测。本实验中,不仅对比分析了不同烧结温度和时间下的固体纳米材料BaTiO_3激光拉曼光谱,并做出了相应的解释说明。与此同时,对掺杂BaTiO_3的也做了拉曼光谱对比分析,研究掺杂对固体材料拉曼谱线的影响。研究结果表明,含有相同成分的固体材料其拉曼谱线相似,且不同掺杂引起拉曼谱线的变化不同。最后用相关系数对掺杂材料和无掺杂材料做了进一步分析。从总体来看类内相关系数较高而类间相关系数较低,但即便掺杂的量比较少,对相关系数也有明显的影响。结合相关系数可以明确地判断出两种物质是否同类,如果已知某一种没有掺杂,那么,就可以很容易地判断出另一种材料中是否有掺杂。     

Cd、Sr掺杂Mg2Ge电子结构和光学性质的第一性原理研究

此文用基于密度泛函理论(DFT)的第一性原理计算方法,分别研究了本征、掺Cd、掺Sr的Mg₂Ge的能带结构、电子态密度和光学性质.研究结果表明,本征Mg₂Ge是一种间接带隙半导体,带隙值为0.228eV.Sr的掺入使其变成带隙为0.591 eV的直接带隙半导体,Cd掺杂Mg₂Ge后表现出半金属性质.掺杂后的主要吸收峰减小,吸收谱范围增加.在可见光能量范围内,掺杂的Mg₂Ge有更低的反射率,对可见光的利用率增强.此外,掺杂还提高了高能区的光电导率.     

本征及掺杂磷烯对2,3,7,8-TCDD吸附机理的计算模拟研究

2,3,7,8-四氯二苯并对二噁英(2,3,7,8-TCDD)是二噁英家族中危害人类和环境最显著的一种.设计一种高效,灵敏的吸附剂来检测和去除2,3,7,8-TCDD对人类和环境的影响是亟需解决的问题.本研究利用基于密度泛函理论(DFT)的计算模拟方法探索了本征磷烯对2,3,7,8-TCDD的吸附机理,并详细考察了掺杂Ti, Fe, Ca, Al金属原子后磷烯对2,3,7,8-TCDD吸附的影响.研究结果表明2,3,7,8-TCDD初始构型会影响磷烯对其吸附,当平躺于磷烯表面时有较大的吸附.而且掺杂金属原子的磷烯对2,3,7,8-TCDD的吸附也存在较大的影响,掺杂金属原子均增大了磷烯对2,3,7,8-TCDD的吸附,其中Ca掺杂磷烯>Fe掺杂磷烯>Ti掺杂磷烯>Al掺杂磷烯.研究结论对于2,3,7,8-TCDD的处理带来了新的思考方向,有望为二噁英的检测和去除提供有用的理论指导.     

掺CdS_xSe_（1－x）玻璃波导分布反馈光学双稳器件

本文给出了掺ＣｄＳ_ｘＳｅ_(１－ｘ)玻璃平面波导分布反馈（ＤＦＢ）光学双稳器件的设计和制备方法，实现了低功耗、快速的本征光学双稳。     

Photoluminescence properties of Mn-doped II–VI semiconductor nanocrystals

Our recent photoluminescence studies on ZnS:Mn²⁺- and CdS:Mn²⁺-nanocrystals dispersed in polyvinyl alcohol polymer films are reviewed. Both nanocrystal samples show Mn²⁺ 3d intrashell luminescence with high quantum efficiencies of about 20% at room temperature under the interband excitation. Noticeable characteristics of our nanocrystal samples are that the luminescence involving some trap state is much weaker than the Mn²⁺ luminescence, unlike other reports, and that thermal quenching of the Mn²⁺ luminescence is remarkably weak, compared with the corresponding bulky crystal powder. These two characteristics lead to the above high quantum efficiencies of the Mn²⁺ luminescence at room temperature. In addition, we examine the dominant excitation mechanism of Mn²⁺ in the nanocrystals under the interband excitation and the validity of the sp–d mixing model proposed previously to explain the high luminescence quantum efficiency.     

Spectral properties of doped bilayer cuprates at finite temperatures

Recently, angle-resolved photoemission spectroscopy measurements on Bi₂Sr₂CaCu₂O_8+δ, which possesses two CuO₂ layers in the same unit cell, have yielded very interesting results. For the overdoped samples, these results show a splitting of electronic states near k=(π, 0) point of Brillioun zone. On the other hand, no splitting is observed in the underdoped samples. In view of this, the detailed studies including the doping and temperature dependence of the spectral properties become desirable. In this paper, we consider cuprates possessing two CuO₂ layers per unit cell. Each layer in the system is described by the t-t ¹-J model and the two layers are coupled via an intrabilayer hopping term (t _⊥) and an intrabilayer exchange coupling (J _⊥). A self-consistent perturbation approach is used to calculate the electronic spectral function for different values of hole density, hole momentum and temperature. We find that the imaginary part of the self energy is strongly momentum dependent which contradicts the suggestion that the Fermi surface of cuprates may be described by marginal Fermi liquid theory. We have calculated the spectral function for various values of intrabilayer parameters t _⊥ and J _⊥. For larger values of intrabilayer interactions we observe the splitting in the quasi-particle peak at k=(π, 0) which is in agreement with the recent observations. The splitting is also found to be sensitive to the hole concentration as well as the temperature of the system. We have also discussed the reasons why the splitting is absent in underdoped bilayer cuprates at low temperature.     

Nonadiabatic superconductivity in K3C60 and Rb3C60

We discuss the validity of Migdal–Eliashberg theory applied to the superconductor fullerides K₃C₆₀ and Rb₃C₆₀. Recently, the relevant superconductor properties have been measured, like the isotope coefficient, the energy gap and critical temperatures for these compounds and compared with their optical properties. They all present a very disperse band of phonon frequencies, running from very small to very large energies, the latter being close to the Fermi edge. Therefore, these materials exceed the limit of validity of the adiabatic Migdal theorem, measured with a nonadiabatic parameter m=w₀/E_F, where w₀ is a characteristic phonon frequency and E_F=250 meV, the Fermi level. We examine previous theories incorporating vertex corrections into the Eliashberg equations to deal with such a situation. We compare these approaches by calculating the critical temperatures using a multimodal Eliashberg spectral function ²F(w) to study the contribution of the various phononic modes. We arrive at the conclusion that the optical modes, not the intramolecular ones, are among those which maximize T_c independently of including vertex corrections or not. This result goes in the direction to understand why doped fullerides A₃C₆₀ are superconductors.