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971.
通过比较第一性原理计算总能量得出碱金属离子Ba2+和Ca2+取代占据氟氧化物晶体Sr3AlO4F中两种不同Sr格位时,Ba2+倾向占据10配位的Sr(1)位,而Ca2+倾向占据8配位的Sr(2)位,与实验分析结果一致.基于上述优化结构,通过键价求和计算和畸变指数分析,得出Sr3AlO4F中Sr(1)格位离子严重未饱和成键,倾向于被较大Ba2+离子取代占据;而Sr(2)格位离子略微过饱和成键,倾向于被较小Ca2+离子取代占据. 相似文献
972.
本文采用经验势原子方法模拟研究了稀土Er3+和Eu3+离子掺入KPb2Cl5晶体的格位占据情况,其中经验势参数通过拟合KPb2Cl5、PbCl2、ErCl3、EuCl3晶体结构得到.在此基础上,研究了KPb2Cl5晶体的本征缺陷和替代缺陷,而且通过溶解反应能计算发现,掺杂Er3+/Eu3+离子更倾向于占据Pb2格位,并由最近邻的K空位缺陷提供电荷补偿.这一结论与文献报道的KPb2Cl5:Eu3+光谱分析结果一致,为Er3+掺杂KPb2Cl5占据格位实验假设提供理论支持. 相似文献
973.
笔者研究了一类三阶三点边值问题解的存在性,在非线性项半正且奇异的情况下,利用Guo—Kmsnoselskii不动点定理证明了解的存在性. 相似文献
974.
M Liu HY Hwang H Tao AC Strikwerda K Fan GR Keiser AJ Sternbach KG West S Kittiwatanakul J Lu SA Wolf FG Omenetto X Zhang KA Nelson RD Averitt 《Nature》2012,487(7407):345-348
Electron-electron interactions can render an otherwise conducting material insulating, with the insulator-metal phase transition in correlated-electron materials being the canonical macroscopic manifestation of the competition between charge-carrier itinerancy and localization. The transition can arise from underlying microscopic interactions among the charge, lattice, orbital and spin degrees of freedom, the complexity of which leads to multiple phase-transition pathways. For example, in many transition metal oxides, the insulator-metal transition has been achieved with external stimuli, including temperature, light, electric field, mechanical strain or magnetic field. Vanadium dioxide is particularly intriguing because both the lattice and on-site Coulomb repulsion contribute to the insulator-to-metal transition at 340?K (ref. 8). Thus, although the precise microscopic origin of the phase transition remains elusive, vanadium dioxide serves as a testbed for correlated-electron phase-transition dynamics. Here we report the observation of an insulator-metal transition in vanadium dioxide induced by a terahertz electric field. This is achieved using metamaterial-enhanced picosecond, high-field terahertz pulses to reduce the Coulomb-induced potential barrier for carrier transport. A nonlinear metamaterial response is observed through the phase transition, demonstrating that high-field terahertz pulses provide alternative pathways to induce collective electronic and structural rearrangements. The metamaterial resonators play a dual role, providing sub-wavelength field enhancement that locally drives the nonlinear response, and global sensitivity to the local changes, thereby enabling macroscopic observation of the dynamics. This methodology provides a powerful platform to investigate low-energy dynamics in condensed matter and, further, demonstrates that integration of metamaterials with complex matter is a viable pathway to realize functional nonlinear electromagnetic composites. 相似文献
975.
An efficient method was developed for the synthesis of arylidene heterobicyclic 3-cyano-2-pyridones via ytterbium chloride catalyzed tandem condensation of aromatic aldehydes,cyclic ketones,and cyanoacetamide.The conditions and scope of the reaction were investigated and a reaction mechanism was proposed. 相似文献
976.
在研究多输出Boole函数Walsh循环谱的基础上,利用多输出Boole函数的正交性与其坐标函数任意组合函数的平衡性之间的等价关系,证明了一个置换f(x)是正形置换的充要条件是其Walsh循环谱W(f)(α,α)=W(f)(0,α)=0. 相似文献
977.
978.
Strontium was introduced into CeO2–ZrO2 mixed oxides (CZ) by doping and impreg-nation metho ds, and then Pt was impregnated on the Sr-modifie d CZ to obtain the catalysts. X-ray diffraction (XRD), X-photon spectra (XPS), high-resolution transmission electronic microscopy (HRTEM) and H2 temperature programmed reduction (TPR) were carried out to characterize the micro-structure and reducibility of catalysts. The oxygen storage capacity (OSC) was evaluated with CO serving as probe gas. The results showed that the incorporation of Sr2+ in the lattice of CZ could promote the OSC properties by increasing the structure defects and enhancing the diffusion rate of oxygen from bulk to surface. For the Sr-impregnated sample, the strong metal–support interaction (SMSI) between Pt and CZ was interrupted, since Sr covered parti al surface Ce species. Such interruption retarded the back-spillover effect occurring at the Pt/Ce interface at low temperature, resulting in the loss of OSC. Meanwhile, it was found that a part of impregnated Sr2+ could partially diffuse from the surface to the inner atomic layers of CZ and partially incorporated in the lattice during the calcination. The OSC performance of Sr-impregnated sample therefore climbed remarkably with the rise of temperature. 相似文献
979.
980.