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Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn_(1-x)Cd_xO alloys 被引量:1
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作者 史力斌 康莉 +1 位作者 金健维 迟锋 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第10期4418-4424,共7页
In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band ... In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results. 展开更多
关键词 first principles calculation density of states band structure p-d repulsion
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Water-Restrained Hydrogel Electrolytes with Repulsion-Driven Cationic Express Pathways for Durable Zinc-Ion Batteries 被引量:1
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作者 Dewu Lin Yushuang Lin +10 位作者 Ruihong Pan Jiapei Li Anquan Zhu Tian Zhang Kai Liu Dongyu Feng Kunlun Liu Yin Zhou Chengkai Yang Guo Hong Wenjun Zhang 《Nano-Micro Letters》 2025年第8期320-332,共13页
The development of flexible zinc-ion batteries(ZIBs)faces a threeway trade-off among the ionic conductivity,Zn^(2+)mobility,and the electrochemical stability of hydrogel electrolytes.To address this challenge,we desig... The development of flexible zinc-ion batteries(ZIBs)faces a threeway trade-off among the ionic conductivity,Zn^(2+)mobility,and the electrochemical stability of hydrogel electrolytes.To address this challenge,we designed a cationic hydrogel named PAPTMA to holistically improve the reversibility of ZIBs.The long cationic branch chains in the polymeric matrix construct express pathways for rapid Zn^(2+)transport through an ionic repulsion mechanism,achieving simultaneously high Zn^(2+)transference number(0.79)and high ionic conductivity(28.7 mS cm−1).Additionally,the reactivity of water in the PAPTMA hydrogels is significantly inhibited,thus possessing a strong resistance to parasitic reactions.Mechanical characterization further reveals the superior tensile and adhesion strength of PAPTMA.Leveraging these properties,symmetric batteries employing PAPTMA hydrogel deliver exceeding 6000 h of reversible cycling at 1 mA cm^(−2) and maintain stable operation for 1000 h with a discharge of depth of 71%.When applied in 4×4 cm2 pouch cells with MnO_(2) as the cathode material,the device demonstrates remarkable operational stability and mechanical robustness through 150 cycles.This work presents an eclectic strategy for designing advanced hydrogels that combine high ionic conductivity,enhanced Zn^(2+)mobility,and strong resistance to parasitic reactions,paving the way for long-lasting flexible ZIBs. 展开更多
关键词 Zinc-ion battery Hydrogel electrolyte Cation conduction Ionic repulsion Water state
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Intersite Coulomb Repulsion Driven Quadrupole Instability and Magnetic Ordering in the Orbital Frustrated Ba_(2)MgReO_(6)
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作者 Xuanye Zhang Jinyu Zou Gang Xu 《Chinese Physics Letters》 2025年第7期229-234,共6页
In order to calculate the multipoles in real materials with considerable intersite Coulomb interaction V,we develop a self-consistent program which starts from the frst-principles calculations to solve the tight-bindi... In order to calculate the multipoles in real materials with considerable intersite Coulomb interaction V,we develop a self-consistent program which starts from the frst-principles calculations to solve the tight-binding Hamiltonian including onsite Coulomb repulsion U,V,and spin-orbital couplingλ.The program is applied to Ba_(2)MgReO_(6)to fgure out the mechanism of structural instability and magnetic ordering.A comprehensive quadrupole phase diagram versus U and V withλ=0.28 eV is calculated.Our results demonstrate that the easy-plane anisotropy and the intersite Coulomb repulsion V must be considered to remove the orbital frustration.The increase of V to>20 meV would arrange quadrupole Q_(x^(2)-y^(2))antiparallelly,accompanied by small parallel Q_(3z)^(2)-r^(2),and stabilize Ba_(2)MgReO_(6)into the body-centered tetragonal structure.Such antiparallel Q_(x^(2)-y^(2))provides a new mechanism for the Dzyaloshinskii-Moriya interaction and gives rise to the canted antiferromagnetic(CAF)state along the[110]axis.Moreover,sizable octupoles such as O_(21)^(31),O_(21)^(33),O_(21)^(34)and O_(21)^(36)are discovered for the frst time in the CAF state.Our study not only provides a comprehensive understanding of the experimental results in Ba_(2)MgReO_(6),but also serves as a general and useful tool for the study of multipole physics in 5d compounds. 展开更多
关键词 Ba_(2)MgReO_(6) tight binding hamiltonian intersite coulomb repulsion self consistent program quadrupole instability magnetic ordering calculate multipoles structural instability magnetic orderinga
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p-d Orbital hybridization enhanced MOF-on-MOF derived CoP/Fe_(2)P bimetallic phosphide electrocatalyst for stable water electrolysis
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作者 Enhong Liu Yunqiao Guo +4 位作者 Jiayang Zhao Haotian Zhang Yongjian Zhao Pengfei Yuan Rui Song 《Journal of Energy Chemistry》 2026年第1期198-207,I0005,共11页
The design and fabrication of ordered epitaxial MOF-on-MOF heterostructures as highly efficient electrocatalysts for water splitting is crucial but still challenging.In this study,a simple coordination-driven self-ass... The design and fabrication of ordered epitaxial MOF-on-MOF heterostructures as highly efficient electrocatalysts for water splitting is crucial but still challenging.In this study,a simple coordination-driven self-assembly method is used to fabricate controllable MOF-on-MOF multiscale heterostructures,where triangular host MOF(ZIF-67)nanosheets undergo in situ epitaxial growth to form uniform orthogonal vip MOF(CoFe PBA)nanosheets.Phosphorus(P)is further introduced in situ to fabricate CoP and Fe_(2)P heterostructured nanosheets(CoFe-P-NS),which exhibit excellent bifunctional electrocatalytic performance due to the enhancement of intrinsic electrocatalytic activity by p-d orbital hybridization.Specifically,the CoFe-P-NS requires low overpotential of 259 and 307 mV to reach 500 mA cm−2 for HER and OER,respectively.Remarkably,the assembled electrolysis cell maintained a large current density of 300 mA cm−2 for over 360 h with negligible voltage increase during alkaline seawater electrolysis.Experiments and theoretical calculations show that the synergistic catalytic activity of bimetallic phosphides arises from p-d orbital hybridization,where the CoP-P sites enhance HER by optimizing H*adsorption in the Volmer-Heyrovsky steps,while the Fe_(2)P-Fe sites accelerate OER by lowering the energy barrier of the rate-determining step from O*to OOH*.This study provides valuable insights into the design of a controllable MOF-on-MOF-based electrocatalyst toward alkaline seawater splitting. 展开更多
关键词 MOF-on-MOF heterostructures CoFe-P-NS Bifunctional electrocatalyst Seawater electrolysis p-d orbital hybridization
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Dissection of two quantitative trait loci for grain weight linked in repulsion on the long arm of chromosome 1 of rice(Oryza sativa L.) 被引量:6
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作者 Liang Guo Kai Wang +3 位作者 Junyu Chen Derun Huang Yeyang Fan Jieyun Zhuang 《The Crop Journal》 SCIE CAS 2013年第1期70-76,共7页
Grain weight is a key determinant of grain yield in rice. Three sets of rice populations with overlapping segregating regions in isogenic backgrounds were established in the generations of BC2 F5, BC2 F6 and BC2 F7, d... Grain weight is a key determinant of grain yield in rice. Three sets of rice populations with overlapping segregating regions in isogenic backgrounds were established in the generations of BC2 F5, BC2 F6 and BC2 F7, derived from Zhenshan 97 and Milyang 46, and used for dissection of quantitative trait loci(QTL) for grain weight. Two QTL linked in repulsion phase on the long arm of chromosome 1 were separated. One was located between simple sequence repeat(SSR) markers RM11437 and RM11615, having a smaller additive effect with the enhancing allele from the maintainer line Zhenshan 97 and a partially dominant effect for increasing grain weight. The other was located between SSR markers RM11615 and RM11800, having a larger additive effect with the enhancing allele from the restorer line Milyang 46 and a partially dominant effect for increasing grain weight. When the two QTL segregated simultaneously, a residual additive effect with the enhancing allele from Milyang 46 and an over-dominance effect for increasing grain weight were detected. This suggests that dominant QTL linked in repulsion phase might play an important role in heterosis in rice. Our study also indicates that the use of populations with overlapping segregating regions in isogenic backgrounds is helpful for the dissection of minor linked QTL. 展开更多
关键词 Sequential segregating region Linkage repulsion phase Grain weight Rice(Oryza SATIVA L
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Empirical formulae for electric double-layer repulsion between two arbitrarily inclined clay particles 被引量:3
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作者 Xiangyu Shang Juming Lu +2 位作者 Lianfei Kuang Chen Yang Guoqing Zhou 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2018年第6期1183-1189,共7页
To understand the mesoscopic mechanism of clayey soil in view of macroscopic behavior, it is essential to quantitatively calculate the electric double-layer repulsion between arbitrarily inclined clay particles.Howeve... To understand the mesoscopic mechanism of clayey soil in view of macroscopic behavior, it is essential to quantitatively calculate the electric double-layer repulsion between arbitrarily inclined clay particles.However, suitable calculation methods with high efficiency and accuracy are still rare at present in literature. Based on a great number of numerical calculations of the repulsion between two inclined platy clay particles, explicit empirical formulae for estimating electric double-layer repulsion between clay particles are put forward. Comparison between the empirical solutions and corresponding numerical results shows that the proposed formulae have a reasonable accuracy, and application of the presented formula is easy and efficient. 展开更多
关键词 Clay particles Electric double-layer repulsion Numerical analysis Empirical formula
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Mechanism for Electrostatic Repulsion or Attraction 被引量:3
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作者 Narahari V. Joshi 《World Journal of Mechanics》 2013年第7期307-309,共3页
It is known that there is a force of repulsion (or attraction) between two similar (or dissimilar) charges and the laws governing these forces are well established in electrostatics. However, the exact mechanism and t... It is known that there is a force of repulsion (or attraction) between two similar (or dissimilar) charges and the laws governing these forces are well established in electrostatics. However, the exact mechanism and the origin for these forces are not known. The purpose of this investigation, therefore, is to reveal these aspects in the light of the presence of vibrating strings and lines of fields created by the negative (or positive) charge. The present approach strongly suggests that the force of repulsion is originated between two charges due to fields synchronized with vibrating strings. The Gauss symmetry seems to play a crucial role in these aspects. 展开更多
关键词 ELECTROSTATIC repulsion (or Attraction) FLUID DYNAMICS Vibrating Strings MICROFLUIDS
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Monolayer MoS_(2)Fabricated by In Situ Construction of Interlayer Electrostatic Repulsion Enables Ultrafast Ion Transport in Lithium-Ion Batteries 被引量:2
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作者 Meisheng Han Yongbiao Mu +3 位作者 Jincong Guo Lei Wei Lin Zeng Tianshou Zhao 《Nano-Micro Letters》 SCIE EI CAS CSCD 2023年第6期126-142,共17页
High theoretical capacity and unique layered structures make MoS_(2)a promising lithium-ion battery anode material.However,the anisotropic ion transport in layered structures and the poor intrinsic conductivity of MoS... High theoretical capacity and unique layered structures make MoS_(2)a promising lithium-ion battery anode material.However,the anisotropic ion transport in layered structures and the poor intrinsic conductivity of MoS_(2)lead to unacceptable ion transport capability.Here,we propose in-situ construction of interlayer electrostatic repulsion caused by Co^(2+)substituting Mo^(4+)between MoS_(2)layers,which can break the limitation of interlayer van der Waals forces to fabricate monolayer MoS_(2),thus establishing isotropic ion transport paths.Simultaneously,the doped Co atoms change the electronic structure of monolayer MoS_(2),thus improving its intrinsic conductivity.Importantly,the doped Co atoms can be converted into Co nanoparticles to create a space charge region to accelerate ion transport.Hence,the Co-doped monolayer MoS_(2)shows ultrafast lithium ion transport capability in half/full cells.This work presents a novel route for the preparation of monolayer MoS_(2)and demonstrates its potential for application in fast-charging lithium-ion batteries. 展开更多
关键词 Monolayer MoS_(2) Interlayer electrostatic repulsion Co atoms doping Surface-capacitance effect Fast-charging lithiumion batteries
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An Improved Particle Swarm Optimization Based on Repulsion Factor
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作者 Jie Zhang Chaozan Fan +1 位作者 Bo Liu Fugui Shi 《Open Journal of Applied Sciences》 2012年第4期112-115,共4页
In this paper, through the research of advantages and disadvantages of the particle swarm optimization algorithm, we get a new improved particle swarm optimization algorithm based on repulsion radius and repulsive fac... In this paper, through the research of advantages and disadvantages of the particle swarm optimization algorithm, we get a new improved particle swarm optimization algorithm based on repulsion radius and repulsive factor. And a lot of test function experimental results show that the algorithm can effectively overcome the PSO algorithm precocious defect. PSO has significant improvement. 展开更多
关键词 PSO RPSO repulsion RADIUS repulsive FACTOR
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Boundedness in a fully parabolic quasilinear repulsion chemotaxis model of higher dimension
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作者 ZHOU Shuang-shuang GONG Ting YANG Jin-ge 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2020年第2期244-252,共9页
We deal with the boundedness of solutions to a class of fully parabolic quasilinear repulsion chemotaxis systems{ut=∇・(ϕ(u)∇u)+∇・(ψ(u)∇v),(x,t)∈Ω×(0,T),vt=Δv−v+u,(x,t)∈Ω×(0,T),under homogeneous Neumann... We deal with the boundedness of solutions to a class of fully parabolic quasilinear repulsion chemotaxis systems{ut=∇・(ϕ(u)∇u)+∇・(ψ(u)∇v),(x,t)∈Ω×(0,T),vt=Δv−v+u,(x,t)∈Ω×(0,T),under homogeneous Neumann boundary conditions in a smooth bounded domainΩ⊂R^N(N≥3),where 0<ψ(u)≤K(u+1)^a,K1(s+1)^m≤ϕ(s)≤K2(s+1)^m withα,K,K1,K2>0 and m∈R.It is shown that ifα−m<4/N+2,then for any sufficiently smooth initial data,the classical solutions to the system are uniformly-in-time bounded.This extends the known result for the corresponding model with linear diffusion. 展开更多
关键词 CHEMOTAXIS repulsion QUASILINEAR fully parabolic BOUNDEDNESS high dimension
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Orbital Ordering Induced by Direct Coulomb Repulsion
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作者 HUANG Yuan-Yie ZHANG Yu-Heng 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第3期527-531,共5页
We consider the covalence characters of the 3d electron with the eg orbital freedoms and put forward a new mechanism of the orbital ordering (00) based on the direct coulomb repulsion in this article. The results sh... We consider the covalence characters of the 3d electron with the eg orbital freedoms and put forward a new mechanism of the orbital ordering (00) based on the direct coulomb repulsion in this article. The results show that the orbital-orbital interaction (OO-I) between the adjacent ions in 180-degree configuration is dominated by the superexchange energy accompanied by a weak orbital-spin coupling, and the OO-I in 90-degree configuration is monitored by the oxygen on-site coulomb repulsion. The ferro-OO is the stable ground state for the one-dimensional chain in the case of the 90-degree configuration. 展开更多
关键词 orbital ordering coulomb repulsion orbital-spin coupling
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Electrostatic Force of Repulsion Assists p-p Nuclear Fusion
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作者 Arunachalam Lakshmanan 《Journal of Modern Physics》 2011年第6期447-456,共10页
Trapping of hydrogen ions released during sodium metal dissolution in a dilute aqueous Epsom solution in cavitation induced nanocrystals could bring about an easy path to controlled nuclear fusion. This type of fusion... Trapping of hydrogen ions released during sodium metal dissolution in a dilute aqueous Epsom solution in cavitation induced nanocrystals could bring about an easy path to controlled nuclear fusion. This type of fusion envisioning has the advantage of keeping the two protons and the electrons in the same vicinity, bonded in the same unit throughout the fusion process unlike the case in Sun. The electrostatic repulsive force between protons which has been a stumbling block so far in achieving a controlled fusion is now turned in its favor by exploiting the fascinating properties of water. 展开更多
关键词 Nuclear Fusion CAVITATION Sodium Metal Dissolution Aquous Epsom Solution Hydrogen TRAPPING Spatial CONFINEMENT Electrostatic repulsion
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Unified Understanding of Cosmological Energy Fields: Exploring Gravitation, Repulsion, and More
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作者 Pramod Kumar Agrawal 《Natural Science》 2023年第11期263-284,共22页
First, we develop a unitary process that can explain all four physical activations: electromagnetic wave, electromagnetic force, repulsion, and attraction. Second, it is clarified that cosmological and physical entiti... First, we develop a unitary process that can explain all four physical activations: electromagnetic wave, electromagnetic force, repulsion, and attraction. Second, it is clarified that cosmological and physical entities relate to different levels of existence in the universe and, hence, cannot be considered under the same paradigm. We know that biological entities use physical substances as executants;analogously, physical entities use cosmological substances as executants. Therefore, we have introduced new terms for the cosmological substances used as executants in physical activities. Third, this study introduces the primary elements of the cosmological world, such as visibility, forcibility, fullness, and hollowness, and defines them according to their attributes. This study explains how different combinations and placements of primary elements create different cosmological fields. These fields are used in all physical activations. Finally, we explain the entity model and how all physical activations occur. This study concludes that all physical activations use primary elements and follow the same universal law. Therefore, this study addresses the untouched subject of the creation of repulsion and attraction (gravitation). Furthermore, it addresses several cosmic mysteries that are yet to be resolved. 展开更多
关键词 Cause of Gravitation Cause of repulsion Model of Entity Unified Theory Multi-Disciplinary Approach
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Rolling centrifuge repulsion Force Spacecraft
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作者 Yan Cao 《Modern Electronic Technology》 2018年第3期70-72,共3页
A Rolling Centrifugal Repulsion force UFO Introduction: Any object that rolls along a straight line will generate a centrifugal repulsive force that is away from the body being rolled, it is rolling centrifugal repuls... A Rolling Centrifugal Repulsion force UFO Introduction: Any object that rolls along a straight line will generate a centrifugal repulsive force that is away from the body being rolled, it is rolling centrifugal repulsive force. Utilizing this phenomenon, rolling the round ring along the edge of the UFO's disk will produce a constant lift, and then use the electric wheel technology to set the ballast rock at the bottom of the UFO to change the position of the ballast stone at the bottom of the chamber. In order to change the position of the center of gravity of the UFO, the purpose of driving the UFO can be achieved. 展开更多
关键词 Universal repulsion Force INERTIA MOMENT of INERTIA FLYER Spin GRAPHIC Classification 140.15
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Global Existence and Blow-up for a Two-dimensional Attraction-repulsion Chemotaxis System
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作者 XIAO MIN LI ZHONG-PING Wang Chun-peng 《Communications in Mathematical Research》 CSCD 2019年第4期318-334,共17页
This paper is devoted to dealing with the parabolic-elliptic-elliptic attraction-repulsion chemotaxis system.We aim to understand the competition among the repulsion,the attraction,the nonlinear productions and give c... This paper is devoted to dealing with the parabolic-elliptic-elliptic attraction-repulsion chemotaxis system.We aim to understand the competition among the repulsion,the attraction,the nonlinear productions and give conditions of global existence and blow-up for the two-dimensional attraction-repulsion chemotaxis system。 展开更多
关键词 CHEMOTAXIS attraction-repulsion GLOBAL BOUNDEDNESS nonradial solution BLOW-UP
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The Mechanics of Electrostatic Attraction and Repulsion, a Speculative Conceptual Analysis
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作者 Francois Zinserling 《Journal of Applied Mathematics and Physics》 2024年第11期3873-3888,共16页
The mechanics of Coulomb attraction and repulsion between charged particles are not currently understood but can be explained using a photon-pair aether. A spin-2 photon pair with no net E or B fields can freely penet... The mechanics of Coulomb attraction and repulsion between charged particles are not currently understood but can be explained using a photon-pair aether. A spin-2 photon pair with no net E or B fields can freely penetrate deep into matter. It may collide with a charged particle and be transformed through the interaction into a spin-0 photon pair. This outflow of spin-0 photon pairs forms a homogeneous (+E) or (−E) electrostatic field around the particle, depending on its charge. Charged particles in the vicinity of each other experience an asymmetry in the incoming field, from which attraction or repulsion arises. Repulsion or attraction is understood as the transfer of momentum from photons to particles, which results in the appearance of a force. 展开更多
关键词 Coulomb Attraction and repulsion Primordial and Electrostatic Photon Pairs Electric Field
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Electrostatic Attraction and Repulsion Explained and Modelled Mathematically Using Classical Physics—A Detailed Mechanism Based on Particle Wave Functions
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作者 Declan Traill 《Journal of Applied Mathematics and Physics》 2024年第4期1050-1062,共13页
The phenomenon of electrical attraction and repulsion between charged particles is well known, and described mathematically by Coulomb’s Law, yet until now there has been no explanation for why this occurs. There has... The phenomenon of electrical attraction and repulsion between charged particles is well known, and described mathematically by Coulomb’s Law, yet until now there has been no explanation for why this occurs. There has been no mechanistic explanation that reveals what causes the charged particles to accelerate, either towards or away from each other. This paper gives a detailed explanation of the phenomena of electrical attraction and repulsion based on my previous work that determined the exact wave-function solutions for both the Electron and the Positron. It is revealed that the effects are caused by wave interactions between the wave functions that result in Electromagnetic reflections of parts of the particle’s wave functions, causing a change in their momenta. 展开更多
关键词 ELECTROSTATIC Electron POSITRON COULOMB Force ATTRACTION repulsion Wave Function Electric Magnetic Radiation Pressure Shell THEOREM 3D Computer Model Quantum
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Enhancing p-d hybridization via synergistic regulation of spatial and energetic orbital overlaps in Ba-doped LaNiO_(3)epitaxial films for oxygen evolution activity
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作者 Yingjia Li Xiang Xu +11 位作者 Xiaoyu Qiu Jie Tu Zijian Chen Yujie Zhou Zhao Guan Youyuan Zhang Wen-Yi Tong Shaohui Xu Ni Zhong Pinghua Xiang Chun-Gang Duan Binbin Chen 《Chinese Physics B》 2025年第5期157-163,共7页
The hybridization between oxygen 2p and transition-metal 3d states largely determines the electronic structure near the Fermi level and related functionalities of transition-metal oxides(TMOs).Considerable efforts hav... The hybridization between oxygen 2p and transition-metal 3d states largely determines the electronic structure near the Fermi level and related functionalities of transition-metal oxides(TMOs).Considerable efforts have been made to manipulate the p-d hybridization in TMOs by tailoring the spatial orbital overlap via structural engineering.Here,we demonstrate enhanced p-d hybridization in Ba^(2+)-doped LaNiO_(3)epitaxial films by simultaneously modifying both the spatial and energetic overlaps between the O-2p and Ni-3d orbitals.Combining x-ray absorption spectroscopy and firstprinciples calculations,we reveal that the enhanced hybridization stems from the synergistic effects of a reduced chargetransfer energy due to hole injection and an increased spatial orbital overlap due to straightening of Ni-O-Ni bonds.We further show that the enhanced p-d hybridization can be utilized to promote the oxygen evolution activity of LaNiO_(3).This work sheds new insights into the fine-tuning of the electronic structures of TMOs for enhanced functionalities. 展开更多
关键词 transition-metal oxide doping p-d hybridization orbital overlap oxygen evolution activity
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Ingenious p-d orbital hybridization induced by atomic Yb doping for CO_(2) reduction to CO
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作者 Wen-Qin Li Jian-Min Luo +5 位作者 Jun-Li Feng Yu-Han Li Bin Liu Yi Zhang Jun Zhao Chuan-Yi Wang 《Rare Metals》 2025年第8期5439-5451,共13页
Orbital hybridization plays a crucial role in catalytic processes,yet elucidating its mechanism remains a significant challenge.Here,we have developed a strategy for the formation of Yb-C bond by unconventional p-d or... Orbital hybridization plays a crucial role in catalytic processes,yet elucidating its mechanism remains a significant challenge.Here,we have developed a strategy for the formation of Yb-C bond by unconventional p-d orbital hybridization,which induced carbon nitride modified by rare-earth metal element Yb.The optimal sample exhibits catalytic performance 11.2 times greater than that of g-C_(3)N_(4)with N vacancies(NvCN).Yb-C bond and N vacancies reduced the energy barrier and optimized the rate-determining step(*COO+*H→*CO+*OH).Additionally,the intense Yb-C interaction created a specific electrons bridge,which accelerated the transfer rate of electrons on the photocatalytic surface.Next,the CO_(2) conversion reaction mechanism was studied by in situ infrared spectroscopy and theoretical calculations,and the unconventional p-d orbital hybridization contributed to the generation of vital intermediate*CO.This study provides a theoretical basis for designing single-atom photocatalysts for the reduction of CO_(2). 展开更多
关键词 Yb single atom N vacancy Unconventional p-d orbital Yb-C bond Synergistic effect
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Thermal Entropy, Density Disorder, and Antiferromagnetism of Repulsive Fermions in 3D Optical Lattice
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作者 Yu-Feng Song Youjin Deng Yuan-Yao He 《Chinese Physics Letters》 2025年第11期321-329,共9页
The celebrated antiferromagnetic(AFM) phase transition was realized in a most recent optical lattice experiment for the 3D fermionic Hubbard model [Shao et al. Nature 632 267(2024)]. Despite this important progress, i... The celebrated antiferromagnetic(AFM) phase transition was realized in a most recent optical lattice experiment for the 3D fermionic Hubbard model [Shao et al. Nature 632 267(2024)]. Despite this important progress, it was observed that the AFM structure factor(and also the critical entropy) reaches its maximum at an interaction strength U/t■11.75, which is significantly larger than the theoretical prediction of U/t■8. Here,we resolve this discrepancy by studying the interplay between the thermal entropy, density disorder, and antiferromagnetism in the half-filled 3D Hubbard model, using numerically exact auxiliary-field quantum Monte Carlo simulations. We have achieved an accurate entropy phase diagram, enabling us to simulate arbitrary entropy path on the temperature-interaction plane and track experimental parameters effectively. We find that above the discrepancy can be quantitatively explained by the entropy increase associated with increasing interaction strength in experiments, and together with the lattice density disorder present in the experimental setup. We further investigate the entropy dependence of double occupancy and predict universal behaviors that could serve as valuable probes in future optical lattice experiments. 展开更多
关键词 optical lattice experiment Hubbard model thermal entropy density disorder d optical lattice d fermionic hubbard model repulsive fermions ANTIFERROMAGNETISM
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