Pr高掺杂浓度对锐钛矿TiO_2的带隙和吸收光谱影响的研究

目前,Pr掺杂对锐钛矿TiO2带隙和吸收光谱研究结果存在相反的结论,红移和蓝移两种实验结果都有文献报道.为解决这个矛盾,本文基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对纯的和不同浓度Pr高掺杂锐钛矿TiO2的电子结构和吸收光谱进行了计算.计算结果表明,与纯锐钛矿TiO2相比较,Pr掺杂后,掺杂量越增加,掺杂体系各原子电荷量越减小,掺杂体系总能量越高,形成能越大,稳定性越下降,带隙越窄,吸收光谱红移现象越显著,吸收强度越强.计算结果与实验结果相一致.     

同时具有CuO2层和Fe2Se2O层的新型结构Pr4CuO7Fe2Se2的设计与电子结构研究

铜氧化物高温超导体和铁基高温超导体的发现,打破了基于电声耦合机理的BCS所预测的超导转变温度极限,使得人们对于超导材料的研究进入新的阶段。两者具有相似的层状结构,在掺杂引入载流子的情况下能够产生超导现象。本文报道基于已有的铜氧化物超导体Pr2CuO4和具有类超导体结构的Pr2O3Fe2Se2系列化合物,设计出一系列超导候选材料Pr4CuO7Fe2Se2,并对其电子结构进行了基于密度泛函理论的第一性原理计算研究。计算的能带结构和态密度表明,Pr4CuO7Fe2Se2整体表现出弱导电性,与已有超导体类似;具有明显的各项异性,同样为层状结构,Fe2Se2O层和CuO2层均表现出导电性,被Pr2O2层分离开,其中费米能级附近Fe2Se2O层对态密度的贡献较大,Pr2O2层几乎无导电性,z轴方向则表现出绝缘体特性。新设计结构的整体表现如同Pr2CuO4和Pr2O3Fe2Se2的结合,但是CuO2层和Fe2Se2O层的活跃能级区域又有所不同,这就使得同一环境下,单一物质中,对比研究两种层状结构的物理表现成为一种可能。     

(Pr,La)_(2-x)Ce_xCuO_4单晶的极低温热传导行为

本文研究了Pr1.27La0.7Ce0.03CuO4和Pr2CuO4单晶的低温热导率行为,在极低温下热导率(κ)随磁场的变化显示出低场下的凹陷和高场下的平台现象.这种现象很可能是顺磁离子散射声子的作用引起的,在Pr2CuO4单晶的比热测量结果中,肖特基峰随磁场的变化关系表明样品中确实含有少量的顺磁离子,并且其零场下基态能级存在劈裂.因此,这些顺磁离子很可能是Pr4+离子.该结果表明铜氧化合物高温超导体中声子与自旋的强烈耦合作用.     

Bi2Sr2Ca1-xPrxCu2Oy和Bi2Sr2Ca1-xYxCu2Oy系列单晶样品输运性质的对照研究

测量了Bi2Sr2Ca1-xPrxCu2Oy(x的范围从0到0.5)和Bi2Sr2Ca1-xYxCu2Oy(x的范围从0到0.41)系列单晶样品的ab平面电阻率ρab(T).两个体系都表现出独特的掺杂效应.对掺Pr系列,超导转变温度Tc随掺杂量的增加逐渐降低,同时剩余电阻率却大幅度增加.在Pr含量达到约0.5时,体系出现了超导-绝缘体转变.对掺Y系列,观测到在某温度T*处ρab(T)偏离了对温度的线性关系,这是赝能隙打开的典型表现.t*随Y含量的增加而增加,而Tc则被迅速压制.我们预期Pr的反常磁性和掺Pr系列未观察到赝能隙有关.     

Y1-xRxBa2Cu3O7—δ体系（R=Eu、Gd）的正电子寿命和超导性研究

本文报道了对Y1-xRxBa2Cu3O7-δ（R=Eu、Gd）两个系列样品的超导电性研究结果．首先，发现随着Eu、Gd掺杂量x的增加，Y1-x]EuxBa2Cu3O7-δ和Y1-xGdxBa2Cu3O7-δ的晶胞体积均随之增大．但所有样品均保持与Y-123样品相同的单相正交结构；正电子平均寿命实验结果表明Cu—O链处局域电子密度ne随Eu、Gd掺杂浓度x的增加而减小．说明Eu、Gd对Y位的替代引起晶胞结构参量的变化不汉改变了Y位的电子密度．同时也影响了Cu-O链周围的电子密度分布；超导转变温度Tc随Eu、Gd掺杂浓度x增加而略有增加，反映了Eu、Gd掺杂虽然改变了体系的局域电子结构．但没有破坏超导所需的Cu-O链与CuO2面之间的耦合：Y位掺杂体系的超导电性与掺杂离子的磁性无关，而与掺杂离子的半径有关．     

用水热法合成掺杂Pr~(3+)的NiPr_xFe_(2-x)O_4纳米颗粒及其表征

采用水热法制备了掺杂Pr3+的NiPrx Fe2-x O4(x=0.0,0.01,0.025,0.05,0.075,0.1,0.15)纳米颗粒.实验结果表明制备的样品是立方体结构的纳米颗粒,当掺杂量为0x≤0.1时Pr3+能成功掺杂到NiFe2O4尖晶石晶格内,但掺杂量x0.1(x=0.15)时会出现杂峰.随着掺杂量从0增加到0.1,样品的平均晶粒尺寸从47nm减小到18nm,饱和磁化强度从55A·m2/kg单调减小至37A·m2/kg,矫顽力从4.7×103 A/m减小到3.4×103 A/m.饱和磁化强度减少的原因主要是由于室温下无磁性的Pr3+代替NiFe2O4中的Fe3+造成的.     

Y1-xRxBa2Cu3O7-δ体系R=Eu、Gd)的正电子寿命和超导性研究

本文报道了对Y1-xRxBa2Cu3O7-δ(R=Eu、Gd)两个系列样品的超导电性研究结果.首先,发现随着Eu、Gd掺杂量x的增加,Y1-x〗EuxBa2Cu3O7-δ和Y1-xGdxBa2Cu3O7-δ的晶胞体积均随之增大,但所有样品均保持与Y-123样品相同的单相正交结构;正电子平均寿命实验结果表明Cu-O链处局域电子密度ne随Eu、Gd掺杂浓度x的增加而减小,说明Eu、Gd对Y位的替代引起晶胞结构参量的变化不仅改变了Y位的电子密度,同时也影响了Cu-O链周围的电子密度分布;超导转变温度T\-c随Eu、Gd掺杂浓度x增加而略有增加,反映了Eu、Gd掺杂虽然改变了体系的局域电子结构,但没有破坏超导所需的Cu-O链与CuO2面之间的耦合;Y位掺杂体系的超导电性与掺杂离子的磁性无关,而与掺杂离子的半径有关.     

纳米Pr6O11粉末掺杂MgB2超导电性研究

本文采用固相反应法制备了一系列纳米Pr6O11掺杂的MgB2超导块材,掺杂量分别为0,1,3,5,10wt.%.X射线衍射结果表明:随着Pr6O11掺杂量的增加,MgB2的晶格常数也逐渐增大,也就是说Pr原子部分替代了MgB2晶格中的Mg原子.磁测量结果显示,Pr6O11的掺杂对MgB2的超导转变温度(Tc)有很小的抑制.在低含量Pr6O11掺杂(1wt.%)时,MgB2的临界电流密度(Jc)和不可逆场(Hirr)均有明显的提高,但进一步提高Pr6O11的掺杂量时,会损害MgB2在高场下的性能.文中同时也讨论了Pr6O11掺杂影响MgB2的Tc和Jc性能的机理.     

B位Co掺杂对Sr14C24O41的结构和电输运的影响

采用固相反应法制备了系列Sr14（Cu1-xCox）24O41（x=0,0.02,0.06,0.1,0.14,0.18）的样品,X-射线衍射结果显示所有样品均为单相,且Co的掺杂几乎不改变样品的晶格常数,电子衍射和X-射线光电子能谱的测量结果证实Co替代的是链上的Cu原子;电输运的测量显示,Co掺杂样品表现为半导体行为,且渡越温度T随掺杂量的增加逐渐减小.     

SiGe HBT集电结耗尽层渡越时间模型

集电结耗尽层的渡越时间是影响晶体管交流放大系数和频率特性的重要参数。本文分三种情况求解了SiGe HBT集电结耗尽层宽度。建立了不同集电极电流密度下的集电结耗尽层渡越时间模型，该模型考虑了基区扩展效应。利用MATLAB对该模型进行了模拟，定量地研究了集电结反偏电压、集电区掺杂磷或砷的浓度、集电区宽度对集电结耗尽层渡越时间的影响。模拟结果表明：随着集电结反偏电压、集电区掺杂浓度以及集电区宽度的增大，集电结耗尽层渡越时间增大；集电结耗尽层渡越时间对薄基区的SiGe HBT频率特性影响显著，不能忽略。     

Magnetic ordering in HoRu2Si2, HoRh2Si2, TbRh2Si2 and TbIr2Si2 by neutron diffraction

Neutron diffraction study of polycrystalline HoRu₂Si₂, HoRh₂Si₂, TbRh₂Si₂, and TbIr₂Si₂ was performed in the temperature range between 4.2 and 300 K. For HoRu₂Si₂ the magnetic spin alignment of a linear transverse wave mode below the Néel temperature 19 K is observed. This static moment wave is propagating along the b-axis with k=(0, 0.2, 0) and is polarized in the c-axis. The root-mean-square and maximum saturation moments per Ho atom are 9.26 and 13.09μ_B, respectively. HoRh₂Si₂, TbRh₂Si₂ an TbIr₂Si₂ are simple collinear antiferromagnets of +-+- type with Néel temperatures of (27±1), (98±2) and (72±3) K, respectively. For TbRh₂Si₂ and TbIr₂Si₂ magnetic moments are localized on RE ions only and are aligned along the tetragonal axis, while for HoRh₂Si₂ they form an angle ø = (28±3)°.     

μ+SR study of LaNi2As2, URh2Si2 and CeRh2Si2

Muon spin relaxation experiments have been carried out in the paramagnetic and magnetically ordered states of URh₂Si₂ and CeRh₂Si₂. As the magnetic structure of these compounds is well known, these measurements can help to characterise their magnetic properties probed by μSR and to understand the μSR results of the heavy fermion compounds of the same crystallographic family. Our measurements show that the muons occupy two different crystallographic sites. The spectra of URh₂Si₂ and CeRh₂Si₂ in the magnetically ordered states are very different, probably reflecting their different magnetic structures. The spectra obtained on CeRh₂Si₂ are similar to the published spectra of the heavy fermion compound CeCu_2.1 Si₂. Muon spin rotation measurements on LaNi₂As₂ indicate that the muon is diffusing at 150 K.     

13C-selective IRMPD of CBr2F2/Cl2 and CCl2F2/Br2 systems

The CO₂ TEA laser irradiation of CBr₂F₂ in the presence of Cl₂ yielded ¹³C-enriched CBrClF₂ and ¹³C-enriched CCl₂F₂ under selected experimental conditions. As the photolysis proceeded, the ¹³C concentration of CBrClF₂ decreased gradually and that of CCl₂F₂ increased up to 90% or higher. These results can be explained by the mechanism involving the secondary ¹³C-selective IRMPD of the primary product CBrClF₂. On the other hand, the carbon-containing product for a CCl₂F₂/Br₂ system was only CBrClF₂; the further IRMPD of which probably regenerated CBrClF₂ in the presence of Br₂. The decomposition probabilities of ¹²C- and ¹³C-containing molecules in both systems were measured as functions of laser line, laser fluence, and reactant pressures.     

Superconductivity in LaPd_2Bi_2 with CaBe_2Ge_2-type structure

正Since the discovery of superconductivity in LaFeAsO_(1-x)F_x,the high-T_c iron-based superconductors have been extensively studied from both experimental and theoretical viewpoints [1-8]. However, the mechanism of the unconventional superconductivity is still to be resolved. To     

Polar optic phonons in Hg2Cl2 and Hg2Br2

Far infrared (30–430 cm^?1) reflectivity measurements of Hg₂Cl₂ and Hg₂Br₂ single crystals have been performed in polarized light. The spectra, which are in agreement with group-theoretical predictions, were analyzed by the oscillator fitting procedure and Kramers-Kronig method. The results are compared with the existing data from other measurements and the large anisotropy of polar modes is briefly discussed. The polarization vectors of all long-wavelength symmetry modes were determined group-theoretically.     

Magnetostriction of SmMn2Ge2 and GdMn2Ge2 intermetallic compounds

Longitudinal and transverse magnetostrictions of polycrystalline samples of intermetallic compounds RMn₂Ge₂ (R=Sm or Gd) are measured in pulsed magnetic fields up to 250 kOe. It is found that linear magnetostrictive strains of about 10^?3 arise in a temperature range in which the magnetic field causes a change in the magnetic state of a manganese magnetic subsystem. The results obtained are described within the model of a two-sublattice ferrimagnet with a negative exchange interaction in the manganese subsystem in terms of a strong dependence of this interaction on interatomic distances.     

Structural,magnetic and neutron diffraction studies on TbFe2-TbAl2, TbCo2-TbAl2 and HoCo2-HoAl2

Both pseudobinary systems exhibit large homogeneous regions of cubic and hexagonal Laves phases. Ordering tendencies on crystallographic sites between Al and the transition metals are observed in the hexagonal type.Electron transfer to the transition metals quenches their moments so that they become nonmagnetic at high Al concentrations. The peculiarities in the mechanism of magnetization which appear in rare earth dialuminides when Al is replaced by a transition metal have been studied in detail at cryogenic temperatures.The first replacement of Al results in a decrease in saturation moment. Neutron diffraction verifies the low ordered rare earth sublattice moments and reveals the ‘lost part’ as a disordered component. Considerable magnetic hardness develops in certain regions of concentration often connected with spontaneous increases in magnetization with field. All available evidence suggests the presence of unusual domain wall effects to be responsible for this effect. High remanences develop in both the hexagonal and in the cubic structures in the intermediate region. The development of disordered magnetic components is connected either with the disorder on crystallographic sites or changes in the free electron concentration.