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The electronic structures of ABi2Ta2O9 (A=Ca, Sr, and Ba) were calculated by using first-principles under optimized structure. As the size of A-site cation decreases from that of Ba2+ to Ca2+, the band-gap between O 2p and Ta 5d increases from 2.0 to 2.9 eV, which responses to the stronger orbital hybridizations between Ta 5d and O 2p orbits favoring improvement of the ferroelectric property, decrease in leakage current, and increase in both spontaneous polarization and Curie temperature by the structural distortion. In contrast to CaBi2Ta2O9 and SrBi2Ta2O9, the hybridization between Ba 5p orbits and O 2p orbits in BaBi2Ta2O9 has better structural stability. 相似文献
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冠醚液晶出现至今仅十几年,由于其具有冠醚和液晶的各种性质而受到人们的关注[‘-‘1.我们在已有工作的基础上,设计合成了5种酸胺型冠醚液晶分子(4—8),其中3种分子(4-6)具有液晶性.合成路线如下:1结果与讨论合成样品4-8经IR、MS、‘HNMR和元素分析确证其结构.用DSC和Texture图测定了4-6的液晶性质,其结果见图1.化合物7、8无液晶性,分子长径比分别为5.8:I,满足一般律状向列液晶分子长径比的要求.当在其分子链中增加1个苯环(5、6)时,分子的刚性链比例增大,整个分子的刚性增加,则具有液晶性.双臂型冠醚液… 相似文献
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Synthesis and Crystal Structure of Ag2(admtrz)2(CF3CO2)2(admtrz=4—amino—3,5—dimethyl—1,2,4—triazole)
1 INTRODUCTION Transition metal complexes bridged by 1, 2, 4-triazole group can produce interesting structures and specific properties[1]. Many attempts have been made to synthesize a variety of complexes with paramagnetic centers by using such ligands, and their structures and magnetic properties have been characterized[2]. However, the polynuclear Ag(I) complexes bridged by 1, 2, 4-triazole have been poorly studied[3]. Recently, we have prepared a series of silver(I) triazole complex… 相似文献
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Fa-Kun Zheng A-Qing Wu Yan Li Guo-Cong Guo Ming-Sheng Wang Qiang Li Jin-Shun Huang 《Journal of Molecular Structure》2005,740(1-3):147-151
Three new metal complexes, Cu(4-Hcba)2(4-cba)2(Py)2 (4-Hcba=4-cyanobenzoic acid) 1 and M[H(4-cba)2]2(Py)2 (M=Ni 2, Co 3), have been prepared by the treatment of 4-Hcba with the respective metal nitrate M(NO3)2 (M=Cu, Ni, Co) in the presence of pyridine (Py). Single-crystal X-ray diffraction analyses (3 is isostructural to 2) show that the obtained complexes are of isolated mononuclear and the metal atoms have distorted octahedral coordination environment. Two different types of intramolecular hydrogen bonds exist: asymmetrical O–HO for 1 and symmetrical OHO for 2 and 3. The crystal packing between the molecular complexes is controlled mainly by T-shaped C–Hπ interactions between pyridine and phenyl rings. Preliminary discussions on IR, UV–VIS and fluorescent spectra have also been carried out. 相似文献
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The title compound was synthesized by reaction of Cu(ClO4)2, picolinic acid and carbamide in C2H5OH/CH3CN solution, and characterized by single-crystal X-ray diffraction. It crystallizes in the orthorhombic system, space group Pbca with a=14.0481(8), b=9.0130(5), c=18.626(1)?, V=2358.3(2)?3, Z=4, Dx=1.771g·cm-3, μ=1.235mm-1 and F(000)=1276. The final R factor is 0.0440 for 1434 observed reflections. The X-ray analysis revealed that the copper(Ⅱ) atom is coordinated by two picolinic ligands in the equatorial plane, while the two oxygen atoms of perchlorate occupy the axial positions of octahedron with lengthened Cu-O distances, resulting in a 4+2 elongated octahedral environment. In the compound, there also exist two protonated carbamide cations for charge balance. CCDC: 195354. 相似文献
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Xiao Hu An Zeng Ming-Sheng Shang 《The European Physical Journal B - Condensed Matter and Complex Systems》2016,89(2):46
Recommender system is an effective tool to find the most relevant information for onlineusers. By analyzing the historical selection records of users, recommender system predictsthe most likely future links in the user-item network and accordingly constructs apersonalized recommendation list for each user. So far, the recommendation process ismostly investigated in static user-item networks. In this paper, we propose a model whichallows us to examine the performance of the state-of-the-art recommendation algorithms inevolving networks. We find that the recommendation accuracy in general decreases with timeif the evolution of the online network fully depends on the recommendation. Interestingly,some randomness in users’ choice can significantly improve the long-term accuracy of therecommendation algorithm. When a hybrid recommendation algorithm is applied, we find thatthe optimal parameter gradually shifts towards the diversity-favoring recommendationalgorithm, indicating that recommendation diversity is essential to keep a high long-termrecommendation accuracy. Finally, we confirm our conclusions by studying therecommendation on networks with the real evolution data. 相似文献
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With time-of-flight and electric field ionization detection technique, we investigate the motional Stark effect for highly excited Rydberg barium in high magnetic field and its active cancellation experimentally. In the experiment, the atom beam is aligned at a small angle of 15° with respect to the magnetic field. The motional Stark effect cancellation is demonstrated on two sets of. circularly polarized spectra in static magnetic field B = 1.00000 Tesla and B = 1.70000 Tesla, respectively, although the effect is very small (- 3.5 Vcm^-1) in our apparatus configuration. 相似文献
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用Von Neumann熵研究了附加克尔介质的压缩真空场与二能级原子依赖强度耦合相互作用量子体系的量子纠缠特性.讨论了初始压缩真空场的压缩度以及克尔非线性作用的强度对该量子体系纠缠特性的影响.结果表明,克尔介质的非线性作用的强弱可以改变体系量子纠缠的周期性;在初始压缩度较大(r=5)时,克尔介质的非线性作用可导致原子与场持续地处于最大纠缠态,无消纠缠态或持续地处于消纠缠态.
关键词:
压缩真空态
克尔介质
依赖强度耦合J-C模型
Von Neumann熵
量子纠缠 相似文献