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1.
A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI3. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling. 相似文献
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Bijian Lan Chunming Liu Xiang Yin Hua Zhang Wei Xu Zhongyi Hua 《Frontiers of Chemistry in China》2006,1(3):296-299
Organic materials of D-π-A type MR-X (MR-1: p-dimethylaminophenylethenetrica-rbonitrile and MR-2: p-diphenylaminophenylethene tricarbonitrile) were designed and synthesized. The device with a sandwich structure shows good
rectificative phenomena. The highest rectification ratio 10000 was achieved in device Cu/MR-1/Ag, and about 100 in other device
M/MR-X/M (M: Cu, Ag). It has been found that rectificative phenomena exist only in the atmosphere-liquid interface region
by means of liquid adsorption, and electric field could help form the oriented molecular film.
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Translated from Journal of Fudan University (Natural Science), 2005, 44(4) (in Chinese) 相似文献
4.
制作压力传感器时,在二氧化硅层上淀积多晶硅膜,既可利用优良的机械特性,又可保证压敏电阻与衬底间具有良好的绝缘性,由此可大大提高器件的温度特性。介绍了一种多晶硅压力传感器的原理和设计。实验结果表明,这类传感器具有灵敏度好,精度高等特点,电路工作范围为0-250℃,且具有良好的温度稳定性。 相似文献
5.
What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole 总被引:1,自引:0,他引:1
1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion … 相似文献
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A lithium(I) coordination polymer has been formed from LiClO4 and the 2,2′‐bipyrimidine (bpym) ligand in which each square pyramidal lithium(I) atom is coordinated in the basal plane by four nitrogen donor atoms derived from two bpym ligands and one water molecule at the apical position. These are connected into a layer structure via hydrogen‐bonding interactions involving the perchlorate anions. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
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A method to control the resonant or operating frequencies of circular patch antennas has been investigated experimentally and theoretically. It consists of the placement of passive metallic or tuning posts at approximate locations within the input region of the antenna. Comparison of measured and analytical results seems to establish the validity of a theoretical model proposed to determine the input performance of such circular patch antennas. 相似文献
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旋波媒质基本参数的一种测试方法 总被引:5,自引:0,他引:5
本文提出了直接利用旋波材料板的S参数获得其基本参数的方法。通过自由空间测量旋波材料板的反射场和透射场,可以反演得到媒质的复介电常数、复磁导率、旋波量以及透射场的轴比和旋转角,测试程序简单,结果精度高。 相似文献