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arXiv 2024年

作者： Song, Zhigang Zhang, Xiuying Klein, Julian Curtis, Jonathan Ross, Frances M. Narang, Prineha John A. Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States Department of Physics National University of Singapore Science Drive Singapore117551 Singapore Department of Materials Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States

Momentum-resolved spin-polarized bands are a key ingredient in many proposed spintronic devices, but their existence often relies on lattice commensurability or strong spin-orbit coupling. By a large-scale DFT calculation (up to 4212 atoms), we propose a way to realize strongly spin-polarized bands in the absence of these ingredients by twisting monolayers of van der Waals magnetic semiconductor CrSBr. Furthermore, due to the highly anisotropic electronic transport in this material, the twist-induced electronic transport becomes strongly coupled to the spin transport. We show that an in-plane electric field induces a transverse spin current, manifesting a twist-tunable spin-Hall effect in the absence of spin-orbit coupling. Using high-throughput computations, we also identify 231 other material candidates out of a set of 6000 magnetic two-dimensional materials, which satisfy the necessary conditions to realize this behavior, paving the way to widespread application of twist-tunable spin transport. © 2024, CC BY.

关键词： Van der Waals forces

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Green synthesis and multifunctional properties of Cu/NiO nanocomposites using Commelina benghalensis leaf extract

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Chemosphere 2024年 362卷 142805页

作者： Kumar, Ravi Kumar, Kuldeep Thakur, Naveen Umar, Ahmad Ibrahim, Ahmed A. Akbar, Sheikh Baskoutas, Sotirios Department of Chemistry Career Point University Hamirpur H.P. 176041 India Department of Physics Career Point University Hamirpur H.P. 176041 India Centre for Nano-Science and Technology Career Point University Hamirpur H.P. 176041 India Najran University Najran11001 Saudi Arabia STEM Pioneers Training Lab Najran University Najran11001 Saudi Arabia Department of Materials Science and Engineering The Ohio State University ColumbusOH43210 United States Department of Materials Science University of Patras Patras26500 Greece Department of Materials Science and Engineering The Ohio State University ColumbusOH43210 United States

This study presents the green synthesis and multifunctional properties of Cu/NiO nanocomposites (NCs) fabricated with varying ratios (90:10, 80:20, and 70:30) using Commelina benghalensis leaf extract. X-ray diffraction (XRD) analysis confirmed the polycrystalline nature of the NCs, revealing crystallite sizes of 13.62, 13.22, and 7.14 nm. Scanning electron microscopy (SEM) showed rod-shaped and agglomerated particles with sizes ranging from 17.64 to 22.97 nm. Energy-dispersive X-ray spectroscopy (EDX) verified the elemental composition of copper, nickel, oxygen, and carbon. UV–visible spectroscopy determined the energy band gaps to be in the range of 1.24–1.56 eV. Fourier-transform infrared spectroscopy (FT-IR) indicated the presence of bioactive compounds responsible for the reduction of precursor metal salts. The Cu/NiO NCs exhibited remarkable antimicrobial activity, with the 90:10 ratio showing the highest zones of inhibition at 32.76 ± 0.23 mm, 18.66 ± 0.33 mm, and 14.36 ± 0.32 mm against Bacillus subtilis, Staphylococcus aureus, and Escherichia coli, respectively. Additionally, the 70:30 Cu/NiO NCs demonstrated superior antioxidant activity, with a radical scavenging efficiency of 83.22%, closely approaching that of ascorbic acid (96.98%). Photocatalytic evaluations revealed that the NCs were highly effective in degrading environmental pollutants, achieving 97.69% degradation of malachite green and 96.52% of congo red under UV light irradiation. The novelty of this work lies in the use of Commelina benghalensis leaf extract as a sustainable and eco-friendly reducing and stabilizing agent for synthesizing Cu/NiO NCs, offering a green alternative to conventional methods. The synergistic effects between Cu and NiO in the different compositions (90:10, 80:20, and 70:30) enhanced the overall antimicrobial and photocatalytic activities, highlighting their potential for environmental remediation applications. © 2024 Elsevier Ltd

关键词： Morphology

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Epitaxial ferroelectric hafnia stabilized by symmetry constraints

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Physical Review B 2023年第6期108卷 L060102-L060102页

作者： Tianyuan Zhu Shiqing Deng Shi Liu Key Laboratory for Quantum Materials of Zhejiang Province Department of Physics School of Science Westlake University Hangzhou Zhejiang 310024 China Institute of Natural Sciences Westlake Institute for Advanced Study Hangzhou Zhejiang 310024 China Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Beijing 100083 China

Ferroelectric memories experienced a revival in the last decade due to the discovery of ferroelectricity in HfO2-based nanometer-thick thin films. These films exhibit exceptional silicon compatibility, overcoming the scaling and integration obstacles that impeded perovskite ferroelectrics' use in high-density integrated circuits. The exact phase responsible for ferroelectricity in hafnia films remains debated with no single factor identified that could stabilize the ferroelectric phase thermodynamically. Here, supported by density functional theory (DFT) high-throughput (HT) calculations that screen a broad range of epitaxial conditions, we demonstrate conclusively that specific epitaxial conditions achievable with common substrates such as yttria-stabilized zirconia (YSZ) and SrTiO3 can favor the polar Pca21 phase thermodynamically over other polar phases such as R3m and Pmn21 and nonpolar P21/c phase. The substrate's symmetry constraint-induced shear strain is crucial for the preference of Pca21. The strain-stability phase diagrams resolve experiment-theory discrepancies and can guide the improvement of ferroelectric properties of epitaxial hafnia thin films.

关键词： Epitaxial strain Ferroelectrics Density functional theory

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Amino-functionalized porous PDVB with high adsorption and regeneration performance for fluoride removal from water

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Green Chemical engineering 2021年第2期2卷 224-232页

作者： Yuanyuan Huang Xianbiao Wang Yongfei Xu Shaojie Feng Jin Liu Huanting Wang Anhui Province International Research Center on Advanced Building Materials School of Materials Science and Chemical EngineeringAnhui Jianzhu UniversityHefei230601China Institute of Solid State Physics Chinese Academy of SciencesHefei230031China Anhui Institute of Building Science Research and Design Hefei230001China Department of Chemical Engineering Monash UniversityClaytonVictoria3800Australia

Excessive fluoride anions in drinking water are toxic to the health of human *** this article,an effective fluoride removal adsorbent on the basis of amino-functionalized porous polydivinylbenzene(PDVB)was prepared through low cost processes,which included solvothermal preparation of porous PDVB and subsequent surface *** obtained amino-functionalized porous PDVB(A-PDVB)has high surface area of 443 m2 g1 and high adsorption capacity towards fluoride anion up to 105.9 mg *** adsorbents surface area,the adsorption capacity per unit surface area of A-PDVB is 0.24 mg m2 which is more than 4 times of porous PDVB(0.058 mg m2).The enhanced adsorption performance of A-PDVB was due to amino groups electrostatic interaction coupled with hydrogen bond binding with fluoride *** addition,the aminofunctionalized porous PDVB could be regenerated in high efficiency under alkaline *** work not only exhibits the possibility of A-PDVB for application as an environment-friendly adsorbent for fluoride removal but also gives an insight into understanding mechanism of the fluoride anions adsorption onto aminofunctionalized porous PDVB.

关键词： Amino-functionalization Porous polydivinylbenzene(PDVB) Adsorption Regeneration Fluoride anion

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Quantum Atomic Matter Near Two-Dimensional materials in Microgravity

arXiv

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arXiv 2023年

作者： Maestro, Adrian Del Kim, Sang Wook Bigelow, Nicholas P. Thompson, Robert J. Kotov, Valeri N. Department of Physics and Astronomy Min H. Kao Department of Electrical Engineering and Computer Science Institute for Advanced Materials and Manufacturing University of Tennessee KnoxvilleTN37996 United States Department of Physics and Materials Science Program University of Vermont BurlingtonVT05405 United States Department of Physics and Astronomy Institute of Optics Center for Coherence and Quantum Optics University of Rochester RochesterNY14627 United States Jet Propulsion Laboratory California Institute of Technology PasadenaCA91109 United States

Novel two-dimensional (2D) atomically flat materials, such as graphene and transition-metal dichalcogenides, exhibit unconventional Dirac electronic spectra. We propose to effectively engineer their interactions with cold atoms in microgravity, leading to a synergy between complex electronic and atomic collective quantum phases and phenomena. Dirac materials are susceptible to manipulation and quantum engineering via changes in their electronic properties by application of strain, doping with carriers, adjustment of their dielectric environment, etc. Consequently the interaction of atoms with such materials, namely the van der Waals / Casimir-Polder interaction, can be effectively manipulated, leading to the potential observation of physical effects such as Quantum Reflection off atomically thin materials and confined Bose-Einstein Condensate (BEC) frequency shifts. Copyright © 2023, The Authors. All rights reserved.

关键词： Transition metals

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Mean-field model for the Curie-Weiss temperature dependence of coherence length in metallic liquids

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Physical Review E 2022年第4期105卷 044135-044135页

作者： Charles K. C. Lieou Takeshi Egami Department of Materials Science and Engineering University of Tennessee Knoxville Tennessee 37996 USA Department of Physics and Astronomy University of Tennessee Knoxville Tennessee 37996 USA and Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

The coherence length of the medium-range order (MRO) in metallic liquids is known to display a Curie-Weiss temperature dependence; its inverse is linearly related to temperature, and when extrapolated from temperatures above the glass transition, the coherence length diverges at a negative temperature with a critical exponent of unity. We propose a mean-field pseudospin model that explains this behavior. Specifically, we model the atoms and their local environment as Ising spins with antiferromagnetic exchange interactions. We further superimpose an exchange interaction between dynamical heterogeneities, or clusters of atoms undergoing cooperative motion. The coherence length in the metallic liquid is thus the correlation length between dynamical heterogeneities. Our results reaffirm the idea that the MRO coherence length is a measure of point-to-set correlations, and that local frustrations in the interatomic interactions are prominent in metallic liquids.

关键词： Collective behavior Point defects Amorphous materials Coherent structures Glasses Metallic glasses Supercooled liquid Mean field theory

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Large-scale multiferroic complex oxide epitaxy with magnetically switched polarization enabled by solution processing

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National science Review 2020年第1期7卷 84-91页

作者： Cong Liu Feng An Paria S.M.Gharavi Qinwen Lu Junkun Zha Chao Chen Liming Wang Xiaozhi Zhan Zedong Xu Yuan Zhang Ke Qu Junxiang Yao Yun Ou Zhiming Zhao Xiangli Zhong Dongwen Zhang Nagarajan Valanoor Lang Chen Tao Zhu Deyang Chen Xiaofang Zhai Peng Gao Tingting Jia Shuhong Xie Gaokuo Zhong Jiangyu Li Shenzhen Key Laboratory of Nanobiomechanics Shenzhen Institutes of Advanced Technology Chinese Academy of Sciences School of Materials Science and Engineering Xiangtan University School of Materials Science and Engineering University of New South Wales Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics University of Science and Technology of China Institute for Advanced Materials and Guangdong Provincial Key Laboratory of Optical Information Materials and Technology South China Academy of Advanced Optoelectronics South China Normal University Dongguan Neutron Science Center Department of Physics Southern University of Science and Technology International Center for Quantum Materials and Electron Microscopy Laboratory School of Physics Peking University Hunan Provincial Key Laboratory of Health Maintenance for Mechanical Equipment Hunan University of Science and Technology Department of Physics College of Science National University of Defense Technology Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Songshan Lake Materials Laboratory Dongguan Neutron Science Center

Complex oxides with tunable structures have many fascinating properties, though high-quality complex oxide epitaxy with precisely controlled composition is still out of reach. Here we have successfully developed solution-based single-crystalline epitaxy for multiferroic（1-x）BiTi;/;Fe;Mg;/;O;–（x）CaTiO;（BTFM–CTO） solid solution in large area, confirming its ferroelectricity at the atomic scale with strong spontaneous polarization. Careful compositional tuning leads to a bulk magnetization of 0.07 ± 0.035 μB/Fe at room temperature, enabling magnetically induced polarization switching exhibiting a large magnetoelectric coefficient of 2.7–3.0 × 10;s/m. This work demonstrates the great potential of solution processing in large-scale complex oxide epitaxy and establishes novel room-temperature magnetoelectric coupling in epitaxial BTFM–CTO film, making it possible to explore a much wider space of composition,phase, and structure that can be easily scaled up for industrial applications.

关键词： complex oxide solution method epitaxy multiferroic

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Ultra-Fast High-Contrast Optical Modulation in Si Metasurfaces

Ultra-Fast High-Contrast Optical Modulation in Si Metasurfac...

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2023 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2023

作者： Trifonov, Anton A. Kamali, Khosro Zangeneh Georgiev, Kaloyan Xu, Lei Crotti, Giulia Leon, Unai Arregui Rahmani, Mohsen Della Valle, Giuseppe Buchvarov, Ivan Neshev, Dragomir Sofia Bulgaria Physics Department Sofia University "St. Kl. Ohridski" 5 James Bourchier Blvd Sofia Bulgaria Dept. of Electronics Materials Engineering Research School of Physics Australian National University ACT2601 Australia Advanced Optics and Photonics Laboratory Department of Engineering School of Science and Technology Nottingham Trent University NottinghamNG11 8NS United Kingdom Dipartimento di Fisica Politecnico di Milano Milano20133 Italy

ISBN: (纸本)9798350345995

Ultra-fast modulation of dielectric metasurfaces has shown a great promise for novel optical switching [1] and wavelength conversion [2]. A number of mechanisms have been recently explored, however the overall transmission modulation in such all-optical processes has remained low, typically a few percents. To increase the modulation contrast, high-quality factor metasurfaces manufactured on stable materials are required. Here, we demonstrate a high-contrast transmission modulation metasurface with ultra-fast response. In our metasurface design, the interference of the non-radiative asymmetric bound-state in the continuum (BIC) channel and a radiative electric dipole form a kink-type transmission response. Based on this engineered response, we demonstrate absolute transmission modulation of over 25% with a few tens of picoseconds time-response, driven by carrier injection in the crystalline silicon metasurface. © 2023 IEEE.

关键词： Optical signal processing

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Superconductivity in dense scandium-based phosphides

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Physical Review B 2023年第17期108卷 174513-174513页

作者： Kaixuan Zhao Qianyi Wang Honggang Li Bo Gao Shubo Wei Li Zhu Haiyang Xu Hanyu Liu Shoutao Zhang Key Laboratory of UV-Emitting Materials and Technology of Ministry of Education School of Physics Northeast Normal University Changchun 130024 China College of Materials Science and Engineering Jilin University Changchun 130022 China Key Laboratory of Material Simulation Methods and Software of Ministry of Education & State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China Department of Physics Rutgers University Newark New Jersey 07102 USA

The recent achievement of room-temperature superconductivity at near-ambient pressure in nitrogen-doped lutetium hydride further boosts enthusiasm for the pursuit of high-temperature superconductors. Transition-metal phosphides (TMPs) have attracted substantial attention due to their fascinating properties encompassing superconductivity. Nevertheless, the superconducting scandium-based phosphides with high scandium concentration are not well comprehended. Towards this end, our work focuses on the rational design of scandium-rich phosphides via the first-principles swarm structure calculations under pressure. Strikingly, several metallic phases, viz., ScP, Sc2P, and Sc3P, are unambiguously uncovered wherein P atoms exhibit captivating configurations from ladder, linear chain, and eventually to isolated atom. Further electron-phonon coupling simulations elucidate that P6/mmm Sc2P, isostructural to MgB2, possesses a remarkable superconducting transition temperature, Tc, of ∼20 K at 100 GPa, mainly deriving from the large acoustic phonon softening in the low-frequency region. Tetragonal I4/mmm Sc3P is revealed to host a high phonon-mediated superconductivity of 20.5 K at 140 GPa, which is chiefly attributed to the significant coupling between the low-frequency softened acoustic and optical phonon modes associated with the Sc-dominated vibrations and Sc 3d electronic states around the Fermi energy. This study paves the way for discovering distinguished superconductors in transition metal-based phosphide systems.

关键词： Electronic structure Pressure effects Structural properties Superconductors Density functional calculations

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Normal mode description of phases of matter: Application to heat capacity

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Physical Review Research 2024年第1期6卷 013206-013206页

作者： Jaeyun Moon Simon Thébaud Lucas Lindsay Takeshi Egami Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA Sibley School of Mechanical and Aerospace Engineering Cornell University Ithaca New York 14853 USA INSA Rennes Institut Foton UMR 6082 35700 Rennes France Department of Materials Science and Engineering University of Tennessee Knoxville Tennessee 37996 USA Department of Physics and Astronomy University of Tennessee Knoxville Tennessee 37996 USA

Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of spatial symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of phonon-like excitations but often rely on fitting factors and ad hoc assumptions. In this work, we propose characterizing various phases in terms of instantaneous normal modes (INMs) of structural snapshots from molecular dynamics simulations of single-element systems over wide ranges of temperature and pressure. We use the INMs to build a mode-level microscopic description of heat capacity and demonstrate that heat capacity of liquids can be described by a combination of both solidlike and gaslike degrees of freedom, leading to a more unified framework to fundamentally describe heat capacity of all three phases of matter: solid, liquid, and gas.

关键词： Phase transitions Phonons Specific heat Liquids

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