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Dynamical chiral Nernst effect in twisted Van der Waals few layers

Quantum Frontiers 2024年第1期3卷 1-7页

作者： Li, Juncheng Zhai, Dawei Xiao, Cong Yao, Wang New Cornerstone Science Laboratory Department of Physics The University of Hong Kong HKU-UCAS Joint Institute of Theoretical and Computational Physics at Hong Kong Institute of Applied Physics and Materials Engineering University of Macau

The Nernst effect is a fundamental thermoelectric conversion phenomenon that was deemed to be possible only in systems with magnetic field or magnetization. In this work, we propose a novel dynamical chiral Nernst effect that can appear in two-dimensional van der Waals materials with chiral structural symmetry in the absence of any magnetic degree of freedom. This unconventional effect is triggered by time variation of an out-of-plane electric field, and has an intrinsic quantum geometric origin linked to not only the intralayer center-of-mass motion but also the interlayer coherence of electronic states. We demonstrate the effect in twisted homobilayer and homotrilayer transition metal dichalcogenides, where the strong twisted interlayer coupling leads to sizable intrinsic Nernst conductivities well within the experimental capacity. This work suggests a new route for electric control of thermoelectric conversion. © The Author(s) 2024.

关键词： AC out-of-plane electric field Chiral structure Nernst Effect Quantum geometric quantity Twisted transition metal dichalcogenides

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Crossed nonlinear dynamical Hall effect in twisted bilayers

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Physical Review Research 2024年第1期6卷 L012059-L012059页

作者： Cong Chen Dawei Zhai Cong Xiao Wang Yao New Cornerstone Science Laboratory Department of Physics University of Hong Kong Hong Kong China HKU-UCAS Joint Institute of Theoretical and Computational Physics at Hong Kong Hong Kong China Institute of Applied Physics and Materials Engineering University of Macau Taipa Macau China

We propose a nonlinear dynamical Hall effect characteristic of layered materials with chiral symmetry, which is driven by the joint action of in-plane and time variation of out-of-plane ac fields jH∼Ė⊥×E∥. A different band geometric quantity—interlayer Berry connection polarizability, which probes a mixed quantum metric characteristic of layer hybridized electrons by twisted interlayer coupling—underlies this effect. When the two orthogonal fields have a common frequency, their phase difference controls the on/off, direction, and magnitude of the rectified Hall current. We show sizable effects in twisted homobilayer transition metal dichalcogenides and twisted bilayer graphene over a broad range of twist angles. Our work opens the door to discovering mixed quantum metric responses unique to van der Waals stacking and concomitant applications under the nonlinear spotlight.

关键词： Anomalous Hall effect Transport phenomena Layered crystals Transition metal dichalcogenides Twisted heterostructures

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Topological properties of Sb(111)surface:A first-principles study

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Chinese physics B 2022年第4期31卷 603-607页

作者： Shuangxi Wang Ping Zhang Department of Materials Science and Engineering China University of PetroleumBeijing 102249China Institute of Applied Physics and Computational Mathematics Beijing 100088China Center for Applied Physics and Technology Peking UniversityBeijing 100871China

First-principles calculations based on the density functional theory were performed to systematically study the electronic properties of the thin film of antimony in(111)*** considering the spin-orbit interaction,for stoichiometric surface,the topological states keep robust for six-bilayer case,and can be recovered in the three-bilayer film,which are guaranteed by time-reversal symmetry and inverse *** reduced surface doped by non-magnetic Bi or magnetic Mn atom,localized three-fold symmetric features can be ***,band structures show that the non-trivial topological states stand for non-magnetic substitutional Bi atom,while can be eliminated by adsorbed or substitutional magnetic Mn atom.

关键词： first-principles study antimony topological states

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Majorana's stellar representation for the quantum geometric tensor of symmetric states

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Communications in Theoretical physics 2022年第6期74卷 31-38页

作者： Xingyu Zhang Jiancheng Pei Libin Fu Xiaoguang Wang Zhejiang Institute of Modern Physics Department of PhysicsZhejiang UniversityHangzhou 310027China National Laboratory of Science and Technology on Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Graduate School of China Academy of Engineering Physics Beijing 100193China

Majorana's stellar representation provides an intuitive picture in which quantum states in highdimensional Hilbert space can be observed using the trajectory of Majorana *** consider the Majorana's stellar representation of the quantum geometric tensor for a spin state up to spin-3/*** real and imaginary parts of the quantum geometric tensor,corresponding to the quantum metric tensor and Berry curvature,are therefore obtained in terms of the Majorana ***,we work out the expressions of quantum geometric tensor for arbitrary spin in some important *** results will benefit the comprehension of the quantum geometric tensor and provide interesting relations between the quantum geometric tensor and Majorana's stars.

关键词： quantum geometric tensor Berry curvature quantum metric tensor Majorana's stellar representation

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Phase-coherence dynamics of frequency-comb emission via high-order harmonic generation in few-cycle pulse trains

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Chinese physics B 2023年第3期32卷 205-211页

作者：梁畅通张晶晶李鹏程 Research Center for Advanced Optics and Photoelectronics Department of PhysicsCollege of ScienceShantou UniversityShantou 515063China Key Laboratory of Intelligent Manufacturing Technology of the Ministry of Education Shantou UniversityShantou 515063China Institute of Applied Physics and Computational Mathematics Beijing 100088China

Frequency-comb emission via high-order harmonic generation(HHG)provides an alternative method for the coherent vacuum ultraviolet(VUV)and extreme ultraviolet(XUV)radiation at ultrahigh repetition *** particular,the temporal and spectral features of the HHG were shown to carry profound insight into frequency-comb emission *** we present an ab initio investigation of the temporal and spectral coherence of the frequency comb emitted in HHG of He atom driven by few-cycle pulse *** find that the emission of frequency combs features a destructive and constructive coherences caused by the phase interference of HHG,leading to suppression and enhancement of frequency-comb *** results reveal intriguing and substantially different nonlinear optical response behaviors for frequency-comb emission via *** dynamical origin of frequency-comb emission is clarified by analyzing the phase coherence in HHG processes in *** results provide fresh insight into the experimental realization of selective enhancement of frequency comb in the VUV–XUV regimes.

关键词： high-order harmonic generation frequency comb time-dependent Schro¨dinger equation intense laser field systems

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Synthesis,chemical bonding and reactivity of new medium-sized polyarsenides

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Chinese Chemical Letters 2024年第7期35卷 497-501页

作者： Xu-Hui Yue Xiang-Wen Zhang Hui-Min He Lei Qiao Zhong-Ming Sun State Key Laboratory of Element-Organic Chemistry Tianjin Key Lab for Institution Rare Earth Materials and ApplicationsSchool of Materials Science and EngineeringNankai UniversityTianjin 300350China Department of Physics Institute of Computational and Applied PhysicsTaiyuan Normal UniversityJinzhong 030619China

Gaining an understanding of the growth mechanism from single atoms to clusters and bulk materials continues to present a ***,it is important to explore the evolving trends of clusters in the structure and properties during the size *** this work,we report the synthesis and characterization of two medium-sized chain-like polyarsenic anions.[As_(21)]^(3-)represents a trimeric example of polyarsenic anion assembled through oxidative coupling of As_(7)^(3-)*** anion As_(18)^(4-)included in[As_(18)MO_(2)(CO)_(8)]^(4-)is regarded as formed by two realgar-type As_(8)subunits connected by a dinuclear AsAs *** As_(18)cluster was previously predicted by theory,and this is the first time successfully synthesized using wet chemistry ***,small-sized polyarsenides As_(2)^(2-)and As_(10)^(2-)were found in compound[K(18-crown-6)]_(3)[As_(10)]_(0.5)[As_(4){Mo(CO)_(3)}_(2)]_(0.5)·*** these,the former exhibits coordination with metal ***-crystal X-ray diffraction combined with quantum chemical calculations revealed the formation of double bonded As_(2)^(2-)stabilized by metal carbonyl *** work demonstrates a novel synthetic approach for the preparation of new polyarsenides and highlights their intriguing bonding characteristics,laying the foundation for the synthesis of such compounds and paving the way for their potential applications.

关键词： Polyarsenide Zintl anions Chain-like cluster DFT calculations AdNDP

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Fully relativistic energies,transition properties,and lifetimes of lithium-like germanium

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Chinese physics B 2024年第10期33卷 52-61页

作者： Shuang Li Jing Zhou Liu-Hong Zhu Xiu-Fei Mei Jun Yan School of Electrical and Optoelectronic Engineering West Anhui UniversityLu’an 237012China Institute of Applied Physics and Computational Mathematics Beijing 100088China Shanghai EBIT Laboratory Institute of Modern PhysicsDepartment of Nuclear Science and TechnologyFudan UniversityShanghai 200433China

Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the lowest35 energy levels of the(1s^(2))nl configurations(where the principal quantum number n=2-6 and the angular quantum numberl=0,...,n-1)of lithium-like germanium(Ge XXX),as well as complete data on the transition wavelengths,radiativerates,absorption oscillator strengths,and line strengths between the *** the allowed(E1)and forbidden(magneticdipole M1,magnetic quadrupole M2,and electric quadrupole E2)ones are *** results from the two methodsare consistent with each other and align well with previous accurate experimental and theoretical *** assess theoverall accuracies of present RMBPT results to be likely the most precise ones to *** present fully relativistic resultsshould be helpful for soft x-ray laser research,spectral line identification,plasma modeling and *** datasetspresented in this paper are openly available at https://***/10.57760/sciencedb.j00113.00135.

关键词： multi-reference Dirac-Hartree-Fock relativistic many-body perturbation radiative rate lifetime

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Spin and charge dynamics of doped one-dimensional Mott insulators

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Physical Review B 2024年第12期110卷 125106页

作者： Takami Tohyama Hiroki Maeda Kenji Tsutsui Shigetoshi Sota Seiji Yunoki Department of Applied Physics Synchrotron Radiation Research Center Computational Materials Science Research Team Quantum Computational Science Research Team Computational Quantum Matter Research Team Computational Condensed Matter Physics Laboratory

Recent angle-resolved photoemission spectroscopy (ARPES) for a newly discovered doped one-dimensional (1D) Mott insulator Ba2−xSrxCuO3+δ proposed the presence of attractive charge interactions between neighboring sites if a 1D Hubbard model is employed to describe the material. On the other hand, long-range repulsive charge interactions were proposed to be crucial for understanding the optical excitations of undoped 1D Mott insulators. Motivated by these contrasting proposals, we perform density-matrix renormalization group calculations of the single-particle spectral function as well as dynamical spin and charge structure factors for two kinds of extended 1D Hubbard models. The spectral function for the long-range repulsive model less agrees with the ARPES data as compared with that for the attractive one. The dynamical spin and charge structure factors also exhibit contrasting behaviors between the two models: The attractive model shows less momentum dependence of the integrated weight in the dynamical spin structure factor and more accumulation of the weight on the upper edge of particle-hole-type excitation in the dynamical charge structure factor. These features give a good criterion of an appropriate model for doped 1D Mott insulators, which can be judged by resonant-inelastic x-ray scattering experiments.

关键词： Mott insulators Quantum many-body systems Density matrix methods Hubbard model Photoemission spectroscopy X-ray scattering

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Molecule opacity study on low-lying states of CS

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Chinese physics B 2022年第10期31卷 362-370页

作者： Rui Li Jiqun Sang Xiaohe Lin Jianjun Li Guiying Liang Yong Wu Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Faculty of Foundation Space Engineering UniversityBeijing 101416China School of Data Science and Artificial Intelligence Jilin Engineering Normal UniversityChangchun 130052China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China

CS molecule, which plays a key role in atmospheric and astrophysical circumstances, has drawn great attention for long time. Owing to its large state density, the detailed information of the electronic structure of CS is still lacking. In this work, the high-level MRCI+Q method is used to compute the potential energy curves, dipole moments and transition dipole moments of singlet and triplet states correlated with the lowest dissociation limit of CS, based on which high accurate vibration-rotation levels and spectroscopic constants of bound states are evaluated. The opacity of CS relevant to atmospheric circumstance is computed at a pressure of 100 atms for different temperatures. With the increase of temperature,band systems from different transitions mingle with each other, and band boundaries become blurred, which are originated from the increased population on vibrational excited states and electronic excited states at high temperature.

关键词： CS transition dipole moment opacity excited state

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Elasticity and acoustic velocities of δ−AlOOH at extreme conditions: A methodology assessment

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Physical Review Materials 2024年第10期8卷 103601页

作者： Chenxing Luo (罗晨星) Yang Sun (孙阳) Renata M. Wentzcovitch Department of Applied Physics and Applied Mathematics Department of Physics Department of Earth and Environmental Sciences Lamont–Doherty Earth Observatory Data Science Institute Center for Computational Quantum Physics

Hydrous phases play a fundamental role in the deep-water cycle on Earth. Understanding their stability and thermoelastic properties is essential for constraining their abundance using seismic tomography. However, determining their elastic properties at extreme conditions is notoriously challenging. The challenges stem from the complex behavior of hydrogen bonds under high pressures and temperatures (P,Ts). In this study, we evaluate how advanced molecular dynamics simulation techniques can address these challenges by investigating the adiabatic elasticity and acoustic velocities of δ−AlOOH, a critical and prototypical high-pressure hydrous phase. We compared the performances of three methods to assess their viability and accuracy. The thermoelastic tensor was computed up to 140 GPa and temperatures up to 2700 K using molecular dynamics with a DeePMD machine-learning interatomic potential based on the SCAN meta-GGA functional. The excellent agreement with ambient condition single-crystal ultrasound measurements and the correct description of velocity changes induced by H-bond disorder-symmetrization transition observed at 10 GPa in Brillouin scattering measurements underscores the accuracy and efficacy of our approach.

关键词： Elasticity Geophysics High-pressure studies Hydrogen bonds Disordered systems Minerals Molecular dynamics

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