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The Influence of Meridional Variation in North Pacific Sea Surface Temperature Anomalies on the Arctic Stratospheric Polar Vortex 被引量:1
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作者 Tao WANG Qiang FU +5 位作者 Wenshou TIAN Hongwen LIU Yifeng PENG Fei XIE Hongying TIAN Jiali LUO 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2023年第12期2262-2278,共17页
This study examines the dependence of Arctic stratospheric polar vortex(SPV)variations on the meridional positions of the sea surface temperature(SST)anomalies associated with the first leading mode of North Pacific S... This study examines the dependence of Arctic stratospheric polar vortex(SPV)variations on the meridional positions of the sea surface temperature(SST)anomalies associated with the first leading mode of North Pacific SST.The principal component 1(PC1)of the first leading mode is obtained by empirical orthogonal function decomposition.Reanalysis data,numerical experiments,and CMIP5 model outputs all suggest that the PC1 events(positive-minus-negative PC1 events),located relatively northward(i.e.,North PC1 events),more easily weaken the Arctic SPV compared to the PC1 events located relatively southward(i.e.,South PC1 events).The analysis indicates that the North PC1-related Aleutian low anomaly is located over the northern North Pacific and thus enhances the climatological trough,which strengthens the planetary-scale wave 1 at mid-to-high latitudes and thereby weakens the SPV.The weakened stratospheric circulation further extends into the troposphere and favors negative surface temperature anomalies over Eurasia.By contrast,the South PC1-related Aleutian low anomaly is located relatively southward,and its constructive interference with the climatological trough is less efficient at high latitudes.Thus,the South PC1 events could not induce an evident enhancement of the planetary-scale waves at high latitudes and thereby a weakening of the SPV on average.The Eurasian cooling associated with South PC1 events(positive-minus-negative PC1 events)is also not prominent.The results of this study suggest that the meridional positions of the PC1 events may be useful for predicting the Arctic SPV and Eurasian surface temperature variations. 展开更多
关键词 Arctic stratospheric polar vortex stratosphere-troposphere interactions North Pacific sea surface temperature Aleutian low
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A band-pass frequency selective surface with polarization rotation
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作者 林宝勤 黄文准 +3 位作者 郭建新 刘哲 王衍文 叶红军 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第2期281-285,共5页
A band-pass frequency selective surface(FSS) with polarization rotation property is proposed. The proposed polarization rotating FSS(PR-FSS) is a two-dimensional periodic structure, its unit cell is an antenna-filter-... A band-pass frequency selective surface(FSS) with polarization rotation property is proposed. The proposed polarization rotating FSS(PR-FSS) is a two-dimensional periodic structure, its unit cell is an antenna-filter-antenna(AFA) module,and the polarization directions of the upper and lower antennas in each AFA module are orthogonal to each other, so the PR-FSS can achieve frequency selection and 90 degrees polarization rotation at the same time. The numerical simulation demonstrate that the anticipated frequency selection and polarization rotation are realized by the PR-FSS in the frequency band from 8.84 GHz to 10.30 GHz with a relative bandwidth of 15.26%, and the maximum insertion loss in the pass band is only 0.17 d B. Finally, one effective experiment validation is carried out, a reasonable agreement is observed between the experimental and simulated results except for a slight deviation caused by fabrication error and measurement tolerance. 展开更多
关键词 frequency selective surface(FSS) polarization rotation BAND-PASS
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Adiabatic cooling for cold polar molecules on a chip using a controllable high-efficiency electrostatic surface trap 被引量:6
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作者 李胜强 许亮 +2 位作者 夏勇 汪海玲 印建平 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第12期148-154,共7页
We propose a controllable high-efficiency electrostatic surface trap for cold polar molecules on a chip by using two insulator-embedded charged rings and a grounded conductor plate. We calculate Stark energy structure... We propose a controllable high-efficiency electrostatic surface trap for cold polar molecules on a chip by using two insulator-embedded charged rings and a grounded conductor plate. We calculate Stark energy structure pattern of ND3 molecules in an external electric field using the method of matrix diagonalization. We analyze how the voltages that are applied to the ring electrodes affect the depth of the efficient well and the controllability of the distance between the trap center and the surface of the chip. To obtain a better understanding, we simulate the dynamical loading and trapping processes of ND3 molecules in a |J, KM = |1,-1 state by using classical Monte–Carlo method. Our study shows that the loading efficiency of our trap can reach ~ 88%. Finally, we study the adiabatic cooling of cold molecules in our surface trap by linearly lowering the potential-well depth(i.e., lowering the trapping voltage), and find that the temperature of the trapped ND3 molecules can be adiabatically cooled from 34.5 m K to ~ 5.8 m K when the trapping voltage is reduced from-35 k V to-3 k V. 展开更多
关键词 CONTROLLABLE high-efficiency surface trap cold polar molecules
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Novel Surface Design of Deployable Reflector Antenna Based on Polar Scissor Structures 被引量:8
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作者 Pengyuan Zhao Jinguo Liu +2 位作者 Chenchen Wu Yangmin Li Keli Chen 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2020年第5期4-18,共15页
Space-deployable mechanisms can be used as supporting structures for large-diameter antennas in space engineering.This study proposes a novel method for constructing the surface design of space reflector antennas base... Space-deployable mechanisms can be used as supporting structures for large-diameter antennas in space engineering.This study proposes a novel method for constructing the surface design of space reflector antennas based on polar scissor units.The concurrency and deployability equations of the space scissor unit with definite surface constraints are derived using the rod and vector methods.Constraint equations of the spatial transformation for space n-edge polar scissor units are summarized.A new closed-loop deployable structure,called the polar scissor deployable antenna(PSDA),is designed by combining planar polar scissor units with spatial polar scissor units.The overconstrained problem is solved by releasing the curve constraint that locates at the end-point of the planar scissor mechanism.Kinematics simulation and error analysis are performed.The results show that the PSDA can effectively fit the paraboloid of revolution.Finally,deployment experiments verify the validity and feasibility of the proposed design method,which provides a new idea for the construction of large space-reflector antennas. 展开更多
关键词 Deployable structures polar scissor unit Reflector antenna surface design
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Growth mechanism of palladium clusters on rutile TiO_2 (110) surface 被引量:3
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作者 Weina Zhao Huaxiang Lin +3 位作者 Yi Li Yongfan Zhang Xin Huang Wenkai Chen 《Journal of Natural Gas Chemistry》 EI CAS CSCD 2012年第5期544-555,共12页
Oxide-supported transition metal systems have been the subject of enormous interest due to the improvement of catalytic properties relative to the separate metal.Thus in this paper,we embark on a systematic study for ... Oxide-supported transition metal systems have been the subject of enormous interest due to the improvement of catalytic properties relative to the separate metal.Thus in this paper,we embark on a systematic study for Pd n (n=1-5) clusters adsorbed on TiO2 (110) surface based on DFT-GGA calculations utilizing periodic supercell models.A single Pd adatom on the defect-free surface prefers to adsorb at a hollow site bridging a protruded oxygen and a five-fold titanium atom along the [110] direction,while Pd dimer is located on the channels with the Pd-Pd bond parallel to the surface.According to the transition states (TSs) search,the adsorbed Pd trimer tends to triangular growth mode,rather than linear mode,while the Pd4 and Pd5 clusters prefer three-dimensional (3D) models.However,the oxygen vacancy has almost no influence on the promotion of Pd n cluster nucleation.Additionally,of particular significance is that the Pd-TiO2 interaction is the main driving force at the beginning of Pd nucleation,whereas the Pd-Pd interaction gets down to control the growth process of Pd cluster as the cluster gets larger.It is hoped that our theoretical study would shed light on further designing high-performance TiO2 supported Pd-based catalysts. 展开更多
关键词 density functional theory TiO2 (110 surface palladium cluster ADSORPTION
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Theoretical Study of Cr Doped into TiO_2(110) Surface 被引量:2
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作者 DINGKai-Ning ZHANGYong-Fan +1 位作者 LIYi LIJun-Qian 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第6期673-678,共6页
The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect TiO2 (110) surface can reduce the value of band-gap from ... The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect TiO2 (110) surface can reduce the value of band-gap from 3.13 to 1.16 eV, and then photocatalysis reaction may be achieved in visual light area. The results are in good agreement with the experiments. 展开更多
关键词 DFT rutile 110 surface Cr doped
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Frequency selective surface with better polarization independency for arbitrary incident angle 被引量:2
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作者 贾宏燕 高劲松 冯晓国 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第3期1227-1230,共4页
This paper investigates the frequency-selective property of a planar layer consisting of period arrays both theoretically and experimentally for different polarizations at arbitrary incident angle. The novel element i... This paper investigates the frequency-selective property of a planar layer consisting of period arrays both theoretically and experimentally for different polarizations at arbitrary incident angle. The novel element is designed by loading the rectangular microstrip element with L-shaped conducting patch at its two ends. Based on the spectral-domain method, the frequency response including angle effect and polarization effect of the frequency selective surface (FSS) structure are analysed and the plots of the frequency versus transmission coefficient are obtained. As a result of the numerical analysis, it is shown that if the source polarization is changed, polarization-independence of previous FSS design can be achieved only for normal incidence, which limits most FSS applications. But in our proposed structure, the better polarization-independency for arbitrary incident angle can be achieved. It is observed that the simulated result comes very close to the experimental result. 展开更多
关键词 frequency selective surface (FSS) arbitrary incident angle polarization independency
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Electrostatic surface trap for cold polar molecules on a chip 被引量:3
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作者 王琴 李胜强 +3 位作者 侯顺永 夏勇 汪海玲 印建平 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第1期223-229,共7页
We propose a simple scheme for trapping cold polar molecules in low-field seeking states on the surface of a chip by using a grounded metal plate and two finite-length charged wires that half embanked in an insulating... We propose a simple scheme for trapping cold polar molecules in low-field seeking states on the surface of a chip by using a grounded metal plate and two finite-length charged wires that half embanked in an insulating substrate, calculate the electric field distributions generated by our charged-wire layout in free space and the corresponding Stark potentials for ND3 molecules, and analyze the dependence of the trapping center position on the geometric parameters. Moreover, the loading and trapping processes of cold ND3 molecules are studied by using the Monte Carlo method. Our study shows that the loading efficiency of the trap scheme can reach 11.5%, and the corresponding temperature of the trapped cold molecules is about 26.4 mK. 展开更多
关键词 cold polar molecules electrostatic surface trapping Monte Carlo simulation
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A DFT+U study of the structures and reactivities of polar CeO_2(100) surfaces
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作者 钟素红 卢冠忠 龚学庆 《Chinese Journal of Catalysis》 CSCD 北大核心 2017年第7期1138-1147,共10页
Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 (100) surfaces as well as activities during catalytic CO oxidation. The stabilit... Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 (100) surfaces as well as activities during catalytic CO oxidation. The stabilities of various CeO2 (100) termination structures are discussed, and calculated energetics are presented. The most stable Ce〇2 (100) surface was obtained by removing half the outermost full layer of oxygen and the surface stability was found to decrease as the exposed oxygen concentration was increased. Assessing the reaction pathways leading to different final products during CO oxidation over the most stable CeO2 (100) surface, we determined that the formation of carbonate species competed with CO2 desorption. However, during CO oxidation on the less stable CeO2 (100) surfaces having more exposed oxygen, the CO is evidently able to react with surface oxygen, leading to CO2 formation and desorption. The calculation results and electronic analyses reported herein also indicate that the characteristic Ce 4/ orbitals are directly involved in deter-mining the surface stabilities and reactivities. 展开更多
关键词 Cerium dioxide(100) Density functional theory calculations corrected by on-site Coulomb interactions polar surface Carbon monoxide oxidation Electron localization
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In-situ decoration of metallic Bi on BiOBr with exposed(110)facets and surface oxygen vacancy for enhanced solar light photocatalytic degradation of gaseous n-hexane 被引量:5
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作者 Qingqing Yu Jiangyao Chen +4 位作者 Yanxu Li Meicheng Wen Hongli Liua Guiying Li Taicheng An 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2020年第10期1603-1612,共10页
Photocatalytic degradation of gaseous pollutants on Bi-based semiconductors under solar lightirradiation has attracted significant attention.However,their application in gaseous straight-chainalkane purification is st... Photocatalytic degradation of gaseous pollutants on Bi-based semiconductors under solar lightirradiation has attracted significant attention.However,their application in gaseous straight-chainalkane purification is still rare.Here,a series of Bi/BiOBr composites were solvothermally synthe-sized and applied in solar-light-driven photocatalytic degradation of gaseous n-hexane.The charac-terization results revealed that both increasing number of functional groups of alcohol solvent(from methanol and ethylene glycol to glycerol)and solvothermal temperature(from 160 and 180to 200℃)facilitated the in-situ formation of metallic Bi nanospheres on BiOBr nanoplates withexposed(110)facets.Meanwhile,chemical bonding between Bi and BiOBr was observed on theseexposed facets that resulted in the formation of surface oxygen vacancy.Furthermore,the synergis-tic effect of optimum surface oxygen vacancy on exposed(110)facets led to a high visible light re-sponse,narrow band gap,great photocurrent,low recombination rate of the charge carriers,andstrong·O2-and h*formation,all of which resulted in the highest removal efficiency of 97.4%within120 min of 15 ppmv of n-hexane on Bi/BiOBr.Our findings efficiently broaden the application ofBi-based photocatalysis technology in the purification of gaseous straight-chain pollutants emittedby the petrochemical industry. 展开更多
关键词 Bi/BiOBr composite Exposed(110〕facet surface oxygen vacancy Solar light photocatalysis Degradation of gaseous alkane
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Effects of polar cortical cytoskeleton and unbalanced cortical surface tension on intercellular bridge thinning during cytokinesis 被引量:1
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作者 Li Wang Mei-Wen An Xiao-Na Li Fang Yang Yang Liu 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2011年第6期1081-1090,共10页
To probe the contributions of polar cortical cytoskeleton and the surface tension of daughter cells to intercellular bridge thinning dynamics during cytokinesis,we applied cytochalasin D(CD) or colchicine(COLC) in... To probe the contributions of polar cortical cytoskeleton and the surface tension of daughter cells to intercellular bridge thinning dynamics during cytokinesis,we applied cytochalasin D(CD) or colchicine(COLC) in a highly localized manner to polar regions of dividing normal rat kidney(NRK) cells.We observed cellular morphological changes and analyzed the intercellular bridge thinning trajectories of dividing cells with different polar cortical characteristics.Global blebbistatin(BS) application was used to obtain cells losing active contractile force groups.Our results show that locally released CD or colchicine at the polar region caused inhibition of cytokinesis before ingression.Similar treatment at phases after ingression allowed completion of cytokinesis but dramatically influenced the trajectories of intercellular bridge thinning.Disturbing single polar cortical actin induced transformation of the intercellular bridge thinning process,and polar cortical tension controlled deformation time of intercellular bridges.Our study provides a feasible framework to induce and analyze the effects of local changes in mechanical properties of cellular components on single cellular cytokinesis. 展开更多
关键词 CYTOKINESIS Normal rat kidney epithelial cells Intercellular bridge polar cortical cytoskeleton - Cortical surface tension
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First-principles study of TiC(110) surface 被引量:2
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作者 WANG Li FANG Li-hong GONG Jian-hong 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第1期170-174,共5页
The structural and electronic properties of TiC(110) surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of st... The structural and electronic properties of TiC(110) surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC(110) slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti—C covalent bonding can be found in the distribution of charge density on the (100) plane. The interlayer Ti—C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC(110) is calculated to be 3.53 J/m2. 展开更多
关键词 FIRST-PRINCIPLES TiC(110 surface charge distribution structural relaxation
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Modelling of Wideband Concentric Ring Frequency Selective Surface for 5G Devices
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作者 Ankush Kapoor Pradeep Kumar Ranjan Mishra 《Computers, Materials & Continua》 SCIE EI 2023年第1期341-361,共21页
Frequency selective surfaces(FSSs)play an important role in wireless systems as these can be used as filters,in isolating the unwanted radiation,in microstrip patch antennas for improving the performance of these ante... Frequency selective surfaces(FSSs)play an important role in wireless systems as these can be used as filters,in isolating the unwanted radiation,in microstrip patch antennas for improving the performance of these antennas and in other 5G applications.The analysis and design of the double concentric ring frequency selective surface(DCRFSS)is presented in this research.In the sub-6 GHz 5G FR1 spectrum,a computational synthesis technique for creating DCRFSS based spatial filters is proposed.The analytical tools presented in this study can be used to gain a better understanding of filtering processes and for constructing the spatial filters.Variation of the loop sizes,angles of incidence,and polarization of the concentric rings are the factors which influence the transmission coefficient as per the thorough investigation performed in this paper.A novel synthesis approach based on mathematical equations that may be used to determine the physical parameters ofDCRFSSbased spatial filters is presented.The proposed synthesis technique is validated by comparing results from high frequency structure simulator(HFSS),Ansys electronic desktop circuit editor,and an experimental setup.Furthermore,the findings acquired from a unit cell are expanded to a 2×2 array,which shows identical performance and therefore proves its stability. 展开更多
关键词 Spatial filters double concentric ring frequency selective surface(DCRFSS) angle of incidence finite element method(FEM) polarization angles
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Surface wave attenuation based polarization attributes in time-frequency domain for multicomponent seismic data 被引量:1
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作者 Kong Xuan-Lin Chen Hui +3 位作者 Hu Zhi-Quan Kang Jia-Xing Xu Tian-Ji and Li Lu-Ming 《Applied Geophysics》 SCIE CSCD 2018年第1期99-110,149,共13页
In the paper, we propose a surface wave suppression method in time-frequency domain based on the wavelet transform, considering the characteristic difference of polarization attributes, amplitude energy and apparent v... In the paper, we propose a surface wave suppression method in time-frequency domain based on the wavelet transform, considering the characteristic difference of polarization attributes, amplitude energy and apparent velocity between the effective signals and strong surface waves. First, we use the proposed method to obtain time-frequency spectra of seismic signals by using the wavelet transform and calculate the instantaneous polarizability at each point based on instantaneous polarization analysis. Then, we separate the surface wave area from the signal area based on the surface-wave apparent velocity and the average energy of the signal. Finally, we combine the polarizability, energy, and frequency characteristic to identify and suppress the signal noise. Model and field data are used to test the proposed filtering method. 展开更多
关键词 Vector seismic trace polarIZATION time-frequency domain surface wave denoising
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Spin polarization and production rate studies of surface muons in a novel solenoid capture system based on CSNS 被引量:1
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作者 Ran Xiao Yan-Fen Liu +2 位作者 Xiao-Jie Ni Zi-Wen Pan Bang-Jiao Ye 《Nuclear Science and Techniques》 SCIE CAS CSCD 2017年第8期61-68,共8页
A novel surface muon capture system with a large acceptance was proposed based on the China spallation neutron source(CSNS).This system was designed using a superconducting solenoid where a long graphite target was pu... A novel surface muon capture system with a large acceptance was proposed based on the China spallation neutron source(CSNS).This system was designed using a superconducting solenoid where a long graphite target was put inside it.Firstly,the spin polarization evolution was studied in a constant uniform magnetic field.As the magnetic field can interact with the spin of the surface muon,both the spin polarization and production rate of the surface muons collected by the new capture system were calculated by the G4beamline.Simulation results showed that the surface muons could still keep a high spin polarization([90%)with different magnetic fields(0–10 T),and the larger magnetic field is,the more surface muons can be captured.Finally,the proton phase space,Courant–Snyder parameters,and intensities of surface muons of different beam fractions were given with magnetic fields of 0 and 5T.The solenoid capture system can focus proton and surface muon beams and collect p?and l?particles.It can also provide an intense energetic positron source. 展开更多
关键词 自旋极化率 采集系统 Μ介子 表面 电磁 生产 均匀磁场 自旋相互作用
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Structural and physical properties of BiFeO_3 thin films epitaxially grown on SrTiO_3(001) and polar(111) surfaces
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作者 贺树敏 刘国磊 +4 位作者 朱大鹏 康仕寿 陈延学 颜世申 梅良模 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第3期451-456,共6页
The influence of surface polarity on the structural properties of BiFeO3 (BFO) thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 (STO) (100) and polar (111) surfaces by oxygen plasma-a... The influence of surface polarity on the structural properties of BiFeO3 (BFO) thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 (STO) (100) and polar (111) surfaces by oxygen plasma-assisted molecular beam epitaxy. It is shown that the crystal structure, surface morphology, and defect states of BFO films grown on STO substrates with nonpolar (001) or polar (111) surfaces perform very differently. BFO/STO (001)is a fully strained tetragonal phase with orientation relationship (001)[100]BFOII(001)[100]STO, while BFO/STO (111) is a rhombohedral phase. BFO/STO (111) has rougher surface morphology and less defect states, which results in reduced leakage current and lower dielectric loss. Moreover, BFO films on both STO (001) and STO (111) are direct band oxides with similar band gaps of 2.65 eV and 2.67 eV, respectively. 展开更多
关键词 MULTIFERROICS BIFEO3 polar surface epitaxial growth
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Polarization switching and synchronization of mutually coupled vertical-cavity surface-emitting semiconductor lasers 被引量:1
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作者 张伟利 潘炜 +3 位作者 罗斌 李孝峰 邹喜华 王梦遥 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第7期1996-2002,共7页
Polarization switching (PS) dynamics and synchronization performances of two mutually coupled vertical-cavity surface-emitting lasers (VCSELs) are studied theoretically in this paper. A group of dimensionless rate... Polarization switching (PS) dynamics and synchronization performances of two mutually coupled vertical-cavity surface-emitting lasers (VCSELs) are studied theoretically in this paper. A group of dimensionless rate equations is derived to describe our model. While analysing the PS characteristics, we focus on the effects of coupling rate and frequency detuning regarding different mutual injection types. The results indicate that the x-mode injection defers the occurrence of PS, while the y-mode injection leads the PS to occur at a lower current. Strong enough polarization-selective injection can suppress the PS. Moreover, if frequency detuning is considered, the effects of polarization-selective mutual injection will be weakened. To evaluate the synchronization performance, the correlation coefficients and output dynamics of VCSELs with both pure mode and mixed mode polarizations are given. It is found that performance of complete synchronization is sensitive to the frequency mismatch but it is little affected by mixed mode polarizations, which is opposite to the case of injection-locking synchronization. 展开更多
关键词 vertical-cavity surface-emitting semiconductor laser polarization mutual injection SYNCHRONIZATION
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Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia
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作者 SHEN Pei-jun DING Wei-zhong ZHOU Yu-ding HUANG Shao-qing 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2010年第3期460-464,共5页
The electronic structure of (001) polar surface of cubic zirconia was studied by GGA(WC) approximation. We found the cubic lattice near (001) surface showed an intensive tendency to transfer to tetragonal lattic... The electronic structure of (001) polar surface of cubic zirconia was studied by GGA(WC) approximation. We found the cubic lattice near (001) surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface. 展开更多
关键词 polar surface Electronic structure Hole/charge distribution Cataylsis Article
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Co-adsorption of O_2 and H_2O on α-uranium(110) surface:A density functional theory study
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作者 Xin Qu Ru-Song Li +2 位作者 Bin He Fei Wang Kai-Long Yuan 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第7期417-423,共7页
First-principles calculations based on density functional theory corrected by Hubbard parameter U (DFT+U) are applied to the study on the co-adsorption of O2 and H2O molecules to a-U(110) surface. The calculation... First-principles calculations based on density functional theory corrected by Hubbard parameter U (DFT+U) are applied to the study on the co-adsorption of O2 and H2O molecules to a-U(110) surface. The calculation results show that DFT+U method with Ueff = 1.5 eV can yield the experimental results of lattice constant and elastic modulus of a-uranium bulk well. Of all 7 low index surfaces of a-uranium, the (001) surface is the most stable with lowest surface energy while the (110) surface possesses the strongest activity with the highest surface energy. The adsorptions of O2 and H2O molecules are investigated separated. The O2 dissociates spontaneously in all initial configurations. For the adsorption of H2O molecule, both molecular and dissociative adsorptionsoccur. Through calculations of co-adsorption, it can be confirmed that the inhibition effect of O2 on the corrosion of uranium by water vapor originates from the preferential adsorption mechanism, while the consumption of H atoms by O atoms exerted little influence on the corrosion of uranium. 展开更多
关键词 CO-ADSORPTION α-U(110 surface DFT+U inhibition mechanism
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Theoretical Study on the Structural and Electronic Properties of the Reduced SnO_2 (110) Surface
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作者 ZHANG Yong-Fan LIN Wei WANG Qi-Wei LI Yi LI Jun-Qian 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第5期606-612,共7页
The reduced SnO2(110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2(110) surfaces, the most energeticall... The reduced SnO2(110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2(110) surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen vacancies, which is different with the traditional model by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface. 展开更多
关键词 SnO2(110 surface band structure defect state
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