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Molecule‑Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery

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Nano-Micro Letters 2025年第1期17卷 404-423页

作者： Qiqi Sun Zelong Gong Tao Zhang Jiafeng Li Xianli Zhu Ruixiao Zhu Lingxu Wang Leyuan Ma Xuehui Li Miaofa Yuan Zhiwei Zhang Luyuan Zhang Zhao Qian Longwei Yin Rajeev Ahuja Chengxiang Wang Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061People’s Republic of China condensed matter theory Department of Physics and AstronomyUppsala UniversityUppsala 75120Sweden

The risk of flammability is an unavoidable issue for gel polymer electrolytes(GPEs).Usually,flameretardant solvents are necessary to be used,but most of them would react with anode/cathode easily and cause serious interfacial instability,which is a big challenge for design and application of nonflammable ***,a nonflammable GPE(SGPE)is developed by in situ polymerizing trifluoroethyl methacrylate(TFMA)monomers with flame-retardant triethyl phosphate(TEP)solvents and LiTFSI–LiDFOB dual lithium *** is strongly anchored to PTFMA matrix via polarity interaction between-P=O and-CH_(2)CF_(3).It reduces free TEP molecules,which obviously mitigates interfacial reactions,and enhances flame-retardant performance of TEP *** TEP molecules are also inhibited in solvation of Li^(+),leading to anion-dominated solvation sheath,which creates inorganic-rich solid electrolyte interface/cathode electrolyte interface *** coordination structure changes Li^(+)transport from sluggish vehicular to fast structural transport,raising ionic conductivity to 1.03 mS cm^(-1) and transfer number to 0.41 at 30℃.The Li|SGPE|Li cell presents highly reversible Li stripping/plating performance for over 1000 h at 0.1 mA cm^(−2),and 4.2 V LiCoO_(2)|SGPE|Li battery delivers high average specific capacity>120 mAh g^(−1) over 200 *** study paves a new way to make nonflammable GPE that is compatible with Li metal anode.

关键词： Anchoring effect Nonflammable gel electrolyte In situ cross-linked Electrode-electrolyte interface Li metal battery

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Modulation of the octahedral structure and potential superconductivity of La_(3)Ni_(2)O_(7)through strain engineering

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Science China(Physics,Mechanics & Astronomy) 2025年第3期68卷 145-152页

作者： Zihao Huo Zhihui Luo Peng Zhang Aiqin Yang Zhengtao Liu Xiangru Tao Zihan Zhang Shumin Guo Qiwen Jiang Wenxuan Chen Dao-Xin Yao Defang Duan Tian Cui Key Laboratory of Material simulation Methods&Software of Ministry of Education State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun130012China Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and DevicesState Key Laboratory of Optoelectronic Materials and TechnologiesSchool of PhysicsSun Yat-sen UniversityGuangzhou510275China MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of condensed matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic PhysicsSchool of PhysicsXi’an Jiaotong UniversityXi’an710049China Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo315211China

The recent transport measurements of La_(3)Ni_(2)O_(7)uncovered a“right-triangle”shape of the superconducting dome in the pressure-temperature(P-T)phase *** by this,we perform theoretical first-principles studies of La_(3)Ni_(2)O_(7)with the pressure ranging from 0 to 100 ***,we reveal a pressure dependence of the Ni-d_(z^(2))electron density at the Fermi energy(n_(z)^(E_(F)))that highly coincides with such *** this basis,we further explore the electronic structure under uniaxial *** tracking the stress response of n_(z)^(E_(F)),we propose that superconductivity can be achieved by applying only ~2GPa of compression along the c *** idea is further exemplified from the perspectives of lattice distortion,band structure,Fermi surface and superconducting phase *** also discuss the possible charge modulation under the stress and provide an insight into the relation between nz E Fand the superconducting T_(c)in La_(3)Ni_(2)O_(7)*** study provides new routes to the search of high-T_(c)superconductors in future experiments.

关键词： nickelate superconductors density functional theory strong correlated systems strain engineering

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Topological origin of non-Hermitian skin effect in higher dimensions and uniform spectra

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Science Bulletin 2025年第1期70卷 51-57页

作者： Haiping Hu Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China

The non-Hermitian skin effect is an iconic phenomenon characterized by the aggregation of eigenstates near the system boundaries in non-Hermitian *** extensively studied in one dimension,understanding the skin effect and extending the non-Bloch band theory to higher dimensions encounter a formidable challenge,primarily due to infinite lattice geometries or open boundary *** work adopts a point-gap perspective and unveils that non-Hermitian skin effect in all spatial dimensions originates from point *** introduce the concept of uniform spectra and reveal that regardless of lattice geometry,their energy spectra are universally given by the uniform spectra,even though their manifestations of skin modes may *** on the uniform spectra,we demonstrate how to account for the skin effect with generic lattice cuts and establish the connections of skin modes across different geometric shapes via momentum-basis *** findings highlight the pivotal roles point gaps play,offering a unified understanding of the topological origin of non–Hermitian skin effect in all dimensions.

关键词： Non-Hermitian skin effect Uniform spectra Point gap Band theory

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Weyl points and Dirac lines protected by multiple screw rotations

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Science Bulletin 2017年第11期62卷 788-794页

作者： Akira Furusaki condensed matter theory Laboratory RIKEN Wako Saitama 351-0198 Japan

In three-dimensional noncentrosymmetric materials two-fold screw rotation symmetry forces electron＇s energy bands to have Weyl points at which two bands touch. This is illustrated for space groups No. 19 （P212121 ） and No. 198 （P213）, which have three orthogonal screw rotation axes. In the case of space groups No. 61 （Pbca） and No. 205 （Pa-3） that have extra inversion symmetry, Weyl points are promoted to four-fold degenerate line nodes in glide-invariant planes. The three-fold rotation symmetry present in the space groups No. 198 and No. 205 allows Weyl and Dirac points, respectively, to appear along its rotation axes in the Brillouin zone and generates four-fold and six-fold degeneracy at the F point and R point, respectively.

关键词： Weyl points Dirac points Nodal lines Nonsymmorphic symmetry

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What controls the critical temperature of high temperature copper oxide superconductors:insights from scanneling tunnelling microscopy

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Science Bulletin 2017年第2期62卷 102-104页

作者： Cedric Weber King's College London Theory and Simulation of Condensed Matter The Strand London WC2R 2LS UK

Since their discovery,the electronic structure of the high temperature superconductors has been a subject of intensive theoretical attention as well as controversy,a situation that continues even today.

关键词：高温超导体铜氧化物超导体隧道显微镜临界温度控制电子结构

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Structural,electronic,magnetic and optical properties of neodymium chalcogenides using LSDA+U method

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Journal of Semiconductors 2012年第8期33卷 9-14页

作者： A Shankar D P Rai Sandeep R K Thapa condensed matter theory Group Department of PhysicsMizoram UniversityAizawlMizoram-796004India

We have studied the electronic, magnetic and optical properties of neodymium chalcogenides by performing LSDA＋ U and full potential linearized augmented plane wave （FP-LAPW） method. The electronic structure calculation shows that the electronic states in Nd-chalcogenides were mainly contributed by Nd-4f electrons near Fermi energy and 3p, 4p and 5p state electrons of X （S, Se and Te）, respectively. We have also studied the absorption of light via the imaginary parts of the dielectric function of Nd-chalcogenides.

关键词： DFT DOS magnetic moment U

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Unveiling the superior hydrogen evolution reaction activity of 1T-2H MoS_(2)heterointerface by on-chip microdevices

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Nano Research 2025年第1期18卷 149-156页

作者： Bowen Liu Junjie Xiong Shuaishuai Xu Xinying Luo Wenyan Yao Shigang Liu Yuting Du Qinghua Zhang Yang Gao Bin Wang CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and Technology(NCNST)Beijing 100190China University of Chinese Academy of Sciences Beijing 100049China School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China

The identification and clarification of active sites of MoS_(2)have long been the focus of research efforts in hydrogen evolution reaction(HER).In this study,we constructed phase transition-induced 1T-2H MoS_(2)heterojunction via lithium intercalation and evaluated the HER activity using on-chip electrocatalytic microdevices(OCEMs).The heterojunction achieved an overpotential of only 226 mV at a cathodic current density of 10 mA/cm^(2),outperforming the basal planes of 1T and 2H MoS_(2).Furthermore,density functional theory(DFT)calculations demonstrated that the charge redistribution occurs at the 1T-2H MoS_(2)interface with electrons transferring from 1T to 2H MoS_(2),and the interfacial S atom at the top site of 1T MoS_(2)presents the smallest overpotential of 0.37 ***,the interference from highly active edge sites was avoided by precisely exposing specific active areas,quantitatively revealing the catalytic activity order of different types of in-plane MoS_(2)active *** work enables a systematic investigation of the HER activity of various active sites in MoS_(2),laying the foundation for quantitative analysis of activity in other lowdimensional materials.

关键词： on-chip microdevice phase transition heterojunction MoS_(2) hydrogen evolution reaction(HER)

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From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces

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npj Computational Materials 2021年第1期7卷 846-851页

作者： Carla Lupo Evan Sheridan Edoardo Fertitta David Dubbink Chris J.Pickard Cedric Weber theory and simulation of condensed matter King’s College LondonLondonUK Happy Electron Ltd LondonUK Department of Materials Science and Metallurgy University of CambridgeCambridgeUK Advanced Institute for Materials Research Tohoku UniversitySendaiJapan

Using spin-assisted ab initio random structure searches,we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators,***-iron and lanthanum-titanium *** particular,we report that the charge transfer induced by the interfacial electronic reconstruction stabilises a high-spin ferrous Fe2+*** provide a pathway to control the strength of correlation in this electronic state by tuning the epitaxial strain,yielding a manifold of quantum electronic phases,***-Hubbard,charge transfer and Slater insulating ***,we report that the electronic correlations are closely related to the structural oxygen octahedral rotations,whose control is able to stabilise the low-spin state of Fe2+at low pressure previously observed only under the extreme high pressure conditions in the Earth’s lower ***,we provide avenues for magnetic switching via THz radiations which have crucial implications for next generation of spintronics technologies.

关键词： Slater lanthanum quantum

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Thermal conductivity of glasses: first-principles theory and applications

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npj Computational Materials 2023年第1期9卷 1253-1274页

作者： Michele Simoncelli Francesco Mauri Nicola Marzari theory of condensed matter Group of the Cavendish Laboratory University of CambridgeCambridgeUK Dipartimento di Fisica Universitàdi Roma La SapienzaRomaItaly theory and simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneLausanneSwitzerland

Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex *** established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity—the former neglects anharmonicity,the latter misses the quantum Bose-Einstein statistics of vibrations—and require atomistic models that are very challenging for first-principles ***,we present a protocol to determine from first principles the thermal conductivityκ(T)of glasses above the plateau(i.e.,above the temperature-independent region appearing almost without exceptions in theκ(T)of all glasses at cryogenic temperatures).The protocol combines the Wigner formulation of thermal transport with convergence-acceleration techniques,and accounts comprehensively for the effects of structural disorder,anharmonicity,and Bose-Einstein *** validate this approach in vitreous silica,showing that models containing less than 200 atoms can already reproduceκ(T)in the macroscopic *** discuss the effects of anharmonicity and the mechanisms determining the trend ofκ(T)at high temperature,reproducing experiments at temperatures where radiative effects remain negligible.

关键词： glasses conductivity harmonic

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Importance of charge self-consistency in first-principles description of strongly correlated systems

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npj Computational Materials 2021年第1期7卷 1949-1956页

作者： Swagata Acharya Dimitar Pashov Alexander N.Rudenk Malte Rösner Mark van Schilfgaarde Mikhail I.Katsnelson Institute for Molecules and Materials Radboud UniversityNijmegen 6525 AJThe Netherlands theory and simulation of condensed matter King's College LondonThe StrandLondon WC2R2LSUK National Renewable Energy Laboratory Golden80401 ColoradoUSA

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or *** the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level *** success of such embedding theories,often referred to as second-principles,is commonly measured by the quality of self-energy E which is either a function of energy or momentum or ***,E should,in principle,also modify the electronic eigenfunctions and thus change the real space charge *** such practices are not prevalent,some works that use embedding techniques do take into account these *** such cases,choice of partitioning,of the parameters defining the correlated Hamiltonian,of double-counting corrections,and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such ***,for a large variety of correlated systems,strong correlations are largely confined to the charge *** an adequate non local low-order theory is important,and the high-order local correlations embedding contributes become *** we study the impact of charge self-consistency within two example cases,TiSez and CrBrs,and show how real space charge re-distribution due to correlation effects taken *** within a first-principles Green's function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

关键词： theory charge principles

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