Steady and transient behavior of perylene under high pressure

Pressure can reduce the distances among atoms, thereby modifying the overall optical characteristics of molecules. In this article, the excited state behavior of perylene is carefully observed under isotropic pressure and non-complexing condition. In a steady state, absorption peak shows red shift and spectral width are broadened with pressure increasing, which is ascribed to the π-electron delocalization between molecules. In a transient state, the transition dynamics presents a wavelike tendency with pressure increasing because the shift of self-tapping exciton state is contrary to that of Y-state with pressure increasing. The results conduce to understanding the influence of inter-molecule interaction on excited state behavior with inter-molecule distance decreasing, which contributes to studying the materials under extreme condition.     

Structural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressure

The structural stability and electrical properties of A1B2-type MnB2 were studied based on high pressure angle- dispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell （DAC） and first-principles calcu- lations under high pressure. The x-ray diffraction results show that the structure of A1B2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9~3.7 GPa with a fixed pressure derivative of 4, which indicates that A1B2-type MnB2 is a hard and incompressible material. The electrical resistance un- dergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.     

合成工艺对Sr3B2O6∶Eu2+黄色荧光粉结构和发光性能的影响

采用高温固相法合成了暖白光LED用Sr3B2O6∶Eu2+黄色荧光粉,系统地研究了灼烧温度和保温时间对荧光粉的结构和发光性能的影响.结果表明,荧光粉的最佳合成温度和保温时间分别为1150℃和2h,荧光粉的晶体结构为三角晶系Sr3B2O6,烧结温度和保温时间对晶粒的发育具有重要的影响.荧光粉的激发光谱是主峰位于398 nm宽带谱,近紫外和蓝光均能激发,发射光谱是峰值位于574 nm的宽带谱,烧结温度和保温时间主要影响荧光粉的发光强度.     

锗烷(GeH4)的高压超导相

通过从头算演化理论的结构预测方法,文章作者提出了GeH4的一个高压金属相结构(单斜C2/c),这一结构包含奇特的"H2"单元.焓的计算结果表明,GeH4在压力低于196 GPa时分解为单质Ge和H2,而在高于这一压力时C2/c结构稳定存在.在220 GPa压力下,线性响应微扰理论的计算结果表明,C2/c结构的电子一声子相互作用参数为1.12,其超导转变温度达到64 K.     

High-pressure Raman study of solid hydrogen up to 300 GPa

The high-pressure behavior of solid hydrogen has been investigated by in situ Raman spectroscopy upon compression to 300 GPa at ambient temperature. The hydrogen vibron frequency begins to decrease after it initially increases with pressure up to 38 GPa. This softening behavior suggests the weakening of the intramolecular bond and the increased intermolecular interactions. Above 237 GPa, the vibron frequency softens very rapidly with pressure at a much higher rate than that of phase III, corresponding to transformation from phase III into phase IV. The phase transition sequence has been confirmed from phase I to phase III and then to phase IV at 208 and 237 GPa, respectively. Previous theoretical calculations lead to the proposal of an energetically favorable monoclinic C2/c structure for phase III and orthorhombic Pbcn structure for phase IV. Up to 304 GPa, solid hydrogen is not yet an alkali metal since the sample is still transparent.     

高压下氢基高温超导体研究的新进展

富氢材料被认为是室温超导体的最佳候选体系,是物理学、材料科学等多学科的热点研究领域之一。理论和实验研究发现的新型共价氢化物H3S和笼状氢化物LaH10的超导转变温度(T_c)均超过200 K,进一步推动了对富氢化合物超导电性的探索。最近,通过高压实验合成的碳质硫氢化物在288 K的室温下实现了零电阻,让人们看到了室温超导的曙光。本文结合课题组在此领域的主要成果,介绍了3类典型富氢化合物的结构及超导特性,包括近期首次在层状氢化物中发现的具有类五角石墨烯结构的富氢超导体HfH₁₀,其超导转变温度高达213~234 K。     

高压下岩盐矿和单斜结构AgCl的电子行为

 利用基于密度泛函理论的赝势平面波方法，计算了AgCl在高压下的结构行为和电子性质，交换关联函数采用广义梯度近似（GGA）。通过比较焓随压力的变化关系，从理论上确定了AgCl从岩盐矿结构相变到单斜结构的转变压强。预测了这两种结构在布里渊区中的价带顶和导带底的位置，结果表明：盐岩矿和单斜结构的AgCl都是具有间接带隙的半导体。还计算了这两种结构的带隙和电子态密度随压强的变化情况，发现在这两种结构相变之前都不会发生金属化转变。电荷转移研究发现，随着压强的增加，Ag原子和Cl原子之间成键的共价性增强，离子性减弱。     

Raman Investigation of Sodium Titanate Nanotubes under Hydrostatic Pressures up to 26.9GPa

High pressure behavior of sodium titanate nanotubes （Na2Ti2O5） is investigated by Raman spectroscopy in a diamond anvil cell （DAC） at room temperature. The two pressure-induced irreversible phase transitions are observed under the given pressure. One occurs at about 4.2 GPa accompanied with a new Raman peak emerging at 834 cm-1 which results from the lattice distortion of the Ti-O network in titanate nanotubes. It can be can be assigned to Ti-O lattice vibrations within lepidocrocite-type （H0.7Ti1.825V0.175O4＆#12539;H2O）TiO6 octahedral host layers with V being vacancy. The structure of the nanotubes transforms to orthorhombic lepidocrocite structure. Another amorphous phase transition occurs at 16.7 GPa. This phase transition is induced by the collapse of titanate nanotubes. All the Raman bands shift toward higher wavenumbers with a pressure dependence ranging from 1.58-5.6 cm-1/GPa.     

二硼化钛的高温高压制备及其物性

以化学计量配比的Ti,B元素为原料,在高温高压条件下成功制备出颗粒均匀、致密性大于99％的二硼化钛(TiB2)体材料.物性测试结果表明:TiB2的维氏硬度高达39.6 GPa(接近超硬材料的40 GPa);并呈现出金属导电特性,电阻率在10-8 Ω.m的数量级(接近TiB2单晶样品值).TiB2的高硬度与金属特性,可能与该方法制备的TiB2体材料中均匀的细小晶粒尺寸有关.该方法为制备功能陶瓷材料提供了新的思路.     

Comparative Study of Substitutional N and Substitutional P in Diamond

Based on density functional theory calculations, it is found that for substitutional N in diamond the C_(3v) symmetry structure is more stable, while C_(3v) and D_(2d) symmetry patterns for the substitutional P in diamond have comparable energies. Moreover, the substitutional N is a deep donor for diamond, while P is a shallow substitutional n-type dopant. This is attributed to the different doping positions of dopant(the N atom is seriously deviated from the substitutional position, while the P atom nearly locates in the substitutional site), which are determined by the atomic radius.