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DSAS:A new macromolecular substructure solution program based on the modified phase-retrieval algorithm

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Chinese physics B 2024年第5期33卷 125-132页

作者：付兴科谭振希耿直刘茜丁玮 beijing national laboratory for condensed matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China beijing Yunlu Technology Co. Ltd.Beijing 100161China beijing Synchrotron Radiation Facility Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials laboratory Dongguan 523808China

Considering the pivotal role of single-wavelength anomalous diffraction(SAD) in macromolecular crystallography,our objective was to introduce DSAS,a novel program designed for efficient anomalous scattering substructure *** stands out with its core components:a modified phase-retrieval algorithm and automated parameter *** software boasts an intuitive graphical user interface(GUI),facilitating seamless input of essential data and real-time *** testing on DSAS has involved diverse datasets,encompassing proteins,nucleic acids,and various anomalous scatters such as sulfur(S),selenium(Se),metals,and *** results confirm DSAS’s exceptional performance in accurately determining heavy atom positions,making it a highly effective tool in the field.

关键词： DSAS single-wavelength anomalous diffraction automated parameters settings phase-retrieval algorithm substructure determination

Spin gap in quasi-one-dimensional S=3/2 antiferromagnet CoTi2O5

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Chinese physics B 2024年第3期33卷 609-617页

作者：徐浩航刘庆元辛潮申沁鑫罗军周睿程金光刘健陶玲玲刘志国霍明学王先杰隋郁 School of physics Harbin Institute of TechnologyHarbin 150001China School of Science Changchun University of Science and TechnologyChangchun 130022China beijing national laboratory for condensed matter physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China laboratory for Space Environment and Physical Sciences Harbin Institute of TechnologyHarbin 150001China Southwest institute of Applied Magnetics Mianyang 621000China

Quasi-one-dimensional(1D)antiferromagnets are known to display intriguing phenomena especially when there is a spin gap in their spin-excitation *** we demonstrate that a spin gap exists in the quasi-1D Heisenberg antiferromagnet CoTi2O5 with highly ordered Co2+/Ti4+occupation,in which the Co2+ions with S=3/2 form a 1D spin chain along the ***2O5 undergoes an antiferromagnetic transition at TN~24 K and exhibits obvious anisotropic magnetic susceptibility even in the paramagnetic *** a gapless magnetic ground state is usually expected in a quasi-1D Heisenberg antiferromagnet with half-integer spins,by analyzing the specific heat,the thermal conductivity,and the spin-lattice relaxation rate(1/T1)as a function of temperature,we found that a spin gap is opened in the spin-excitation spectrum of CoTi2O5 around TN,manifested by the rapid decrease of magnetic specific heat to zero,the double-peak characteristic in thermal conductivity,and the exponential decay of 1/T1 below *** the magnetic measurements and the first-principles calculations results indicate that there is spin-orbit coupling in CoTi2O5,which induces the magnetic anisotropy in CoTi2O5,and then opens the spin gap at low temperature.

关键词： quasi-one-dimensional antiferromagnet magnetic anisotropy spin gap

Polarization control of above-threshold ionization spectrum in elliptically polarized two-color laser fields

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Chinese physics B 2024年第4期33卷 136-144页

作者：金发成杨慧慧宋晓红李飞杜玲玲薛红杰魏丽敏白悦刘浩翔王兵兵杨玮枫 Faculty of Science Xi'an Aeronautical InstituteXi'an 710077China School of physics and Optoelectronic Engineering Hainan UniversityHaikou 570288China Center for Theoretical physics Hainan UniversityHaikou 570288China laboratory of Optical physics Beijing National Laboratory for Condensed Matter PhysicsInstitute of PhysicsChinese Academy of SciencesBeijing 100190China College of Science Shantou UniversityShantou 515063China University of Chinese Academy of Sciences Beijing 100049China

We study the above-threshold ionization(ATI)process of atoms exposed to fundamental and high-frequency lasers with arbitrary ellipticity by applying the frequency-domain *** is found that the angular-resolved ATI spectrum is sensitive to ellipticities of two lasers and emitted angles of the *** for the photon energy of the highfrequency laser more than atomic ionization potential,the width of plateau tends to a constant with increasing ellipticity of fundamental field,the dip structure disappears with increasing ellipticity of the high-frequency *** the help of the quantum channel analysis,it is shown that the angular distribution depends mainly on the ellipticity of high-frequency field in the case that its frequency is ***,one can see that the maximal and minimal energies in quantum numerical results are in good agreement with the classical *** investigation may provide theoretical support for experimental research on polarization control of ionization in elliptically polarized two-color laser fields.

关键词： above-threshold ionization two-color laser polarization control

Coevolution of superconductivity and Hall coefficient with anisotropic lattice shrinkage in compressed KCa_(2)Fe_(4)As_(24F_(2)

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Chinese physics B 2024年第7期33卷 66-70页

作者：韩金宇洪文山蔡树赵金瑜郭静周亚洲王鹏玉曹立新罗会仟李世亮吴奇孙力玲 beijing national laboratory for condensed matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Center for High Pressure Science&Technology Advanced Research Beijing 100094China University of Chinese Academy of Sciences Beijing 100190China

The stability of superconductivity in superconductors is widely recognized to be determined by various factors,including charge,spin,orbit,lattice,and other related degrees of ***,we report our findings on the pressure-induced coevolution of superconductivity and Hall coefficient in KCa_(2)Fe_(4)As_(24F_(2),an iron-based superconductor possessing a hybrid crystal structure combining KFe_(2)As_(2) and *** investigation,involving high-pressure resistance,Hall effect and x-ray diffraction(XRD) measurements,allows us to observe the connection of the superconductivity and Hall coefficient with the anisotropic lattice *** find that its ambient-pressure tetragonal(T) phase presents a collapse starting at around 18 GPa,where the sign of the Hall coefficient(R_(H)) changes from positive to *** further compression,both superconducting transition temperature(T_(c)) and R_(H) exhibit a monotonous *** around 41 GPa,the superconductivity is completely suppressed(T_(c)=0),where the parameter a begins to decline again and the Hall coefficient remains nearly *** experiment results clearly demonstrate that the pressure-induced anisotropic lattice collapse plays a crucial role in tuning the interplay among multiple degrees of freedom in the superconducting system and,correspondingly,the stability of the superconductivity.

关键词： effects of pressure pnictides and chalcogenides transport properties

Interface and mechanical degradation mechanisms of the silicon anode in sulfide-based solid-state batteries at high temperatures

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Chinese physics B 2024年第8期33卷 117-126页

作者：王秋辰黄昱力许晶禹习谦李泓陈立泉 Key laboratory for Renewable Energy Beijing Key Laboratory for New Energy Materials and DevicesBeijing National Laboratory for Condensed Matter PhysicsInstitute of PhysicsChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Huairou Division Institute of PhysicsChinese Academy of SciencesBeijing 101408China

Silicon(Si)is a competitive anode material owing to its high theoretical capacity and low electrochemical ***,the prospect of Si anodes in solid-state batteries(SSBs)has been proposed due to less solid electrolyte interphase(SEI)formation and particle ***,major challenges arise for Si anodes in SSBs at elevated *** this work,the failure mechanisms of Si-Li_(6)PS_(5)Cl(LPSC)composite anodes above 80℃are thoroughly investigated from the perspectives of interface stability and(electro)chemo-mechanical *** chemistry and growth kinetics of Lix Si|LPSC interphase are demonstrated by combining electrochemical,chemical and computational *** and/or Si–P compound formed at Lix Si|LPSC interface prove to be detrimental to interface stability at high *** the other hand,excessive volume expansion and local stress caused by Si lithiation at high temperatures damage the mechanical structure of Si-LPSC composite *** work elucidates the behavior and failure mechanisms of Si-based anodes in SSBs at high temperatures and provides insights into upgrading Si-based anodes for application in SSBs.

关键词： sulfide electrolytes silicon anodes interface stability degradation kinetics all-solid-state batteries

Experimental determination of the Young’s modulus of individual single-walled carbon nanotubes with single chirality

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Nano Research 2024年第8期17卷 7522-7532页

作者： Jianlin Sun Xiao Zhang Yanchun Wang Mingming Li Xiaojun Wei Huaping Liu Weiya Zhou beijing national laboratory for condensed matter physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences and College of Materials Science and Optoelectronic Technology University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials laboratory Dongguan 523808China beijing Key laboratory for Advanced Functional Materials and Structure Research Beijing 100190China

One-dimensional carbon nanotube(CNT)exhibits excellent mechanical properties and is considered to be an ideal candidate material for the space ***,subtle changes in its chirality strongly affect its physical and chemical properties,including mechanical properties(such as Young's modulus,YM).Theoretical studies reveal that the YMs of perfect single-walled carbon nanotubes(SWCNTs)are in the order of TPa and related to their ***,due to the lack of SWCNTs samples with well-defined structures and the difficulties in mechanical tests on individual SWCNTs,the theoretical correlations between YM and structure of SWCNTs have not been verified and are still in debate,which directly influences the practical utilization of the excellent mechanical properties of *** this work,we have developed an experimental method to measure the YM of an individual micrometer-scale suspended CNT by atomic force microscopy.A distinct regularity is found between the YM and chirality(i.e.,chiral angle and diameter)of SWCNT in the experiment for the first *** comparing the YMs of SWCNTs with similar diameters and different chiral angles,it manifests that the SWCNT with a near zigzag configuration has a larger *** finding suggests that the effect of SWCNT’s structures on the YMs cannot be *** developed method of measuring YMs of SWCNTs will be valuable for further experimental research on the inherent physical and chemical properties of SWCNTs.

关键词： Young's modulus single-walled carbon nanotubes single chirality atomic force microscopy

Wide temperature range,air stable,transparent,and self-powered photodetectors enabled by a hybrid film of graphene and singlewalled carbon nanotubes

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Nano Research 2024年第7期17卷 6582-6593页

作者： Ying Yue Di Zhang Pengyu Wang Xin Wu Yuejuan Zhang Yanchun Wang Xiao Zhang Xiaojun Wei Huaping Liu Weiya Zhou beijing national laboratory for condensed matter physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences and College of Materials Science and Optoelectronic Technology University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials laboratory Dongguan 523808China beijing Key laboratory for Advanced Functional Materials and Structure Research Beijing 100190China

Transparent photovoltaic devices(TPVDs)have attracted increasing attention in emerging electronic *** the application scenarios extend,there raise higher requirements regarding the stability and operating temperature range of *** this work,a unique preparation strategy is proposed for air stable TPVD with a wide operating temperature range,i.e.,a nanoscale architecture termed as H-TPVD is constructed that integrates a free-standing and highly transparent conductive hybrid film of graphene and single-walled carbon nanotubes(G-SWNT TCF for short)with a metal oxide NiO/TiO_(2)*** preparation approach is suitable for scaling *** to the excellent transparent conductivity of the freestanding G-SWNT hybrid film and the ultrathin NiO/TiO_(2)heterojunction(100 nm),H-TPVD selectively absorbs the ultraviolet(UV)band of sunlight and has a transparency of up to 71%in the visible *** integrated nanoscale architecture manifests the significant holecollecting capability of the G-SWNT hybrid film and the efficient carrier generation and separation within the ultrathin NiO/TiO_(2)heterojunction,resulting in excellent performance of the H-TPVD with a specific detectivity of 2.7×1010 ***,the freestanding G-SWNT TCF is a super stable and non-porous two-dimensional film that can insulate gas molecules,thereby protecting the surface properties of NiO/TiO_(2)heterojunctions and enhancing the stability of *** subjected to 20,000 cycles and storage in air for three months,the performance parameters such as photo-response signal,output power,and specific detectivity show no noticeable *** particular,the as-fabricated self-powered H-TPVD can operate over a wide temperature range from^(−1)80 to 300°C,and can carry out solar-blind UV optical communication in this *** addition,the 4×4 array H-TPVD demonstrates clear optical *** results make it possible for H-TPVD to expand its potential application scenarios.

关键词： transparent photovoltaic devices hybrid films of graphene and single-walled carbon nanotubes metal oxides stability wide temperature range

Layer-Valley Hall Effect under Inversion and Time-Reversal Symmetries

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Chinese physics Letters 2024年第6期41卷 88-97页

作者：赵交交刘贵斌陈鹏姚裕贵张广宇杜罗军 beijing national laboratory for condensed matter physics and Key Laboratory for Nanoscale Physics and DevicesInstitute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China Centre for Quantum physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE)School of PhysicsBeijing Institute of TechnologyBeijing 100081China beijing Key Lab of Nanophotonics&Ultrafine Optoelectronic Systems School of PhysicsBeijing Institute of TechnologyBeijing 100081China Schoolof Microelectronics Southern University of Science and TechnologyShenzhen 518055China Songshan Lake Materials laboratory Dongguan 523808China

Hall effects have been the central paradigms in modern physics,materials science and practical applications,and have led to many exciting breakthroughs,including the discovery of topological Chern invariants and the revolution of metrological resistance *** date,the Hall effects have mainly focused on a single degree of freedom(Do F),and most of them require the breaking of spatial-inversion and/or time-reversal *** we demonstrate a new type of Hall effect,i.e.,layer-valley Hall effect,based on a combined layer-valley Do F characterized by the product of layer and valley *** layer-valley Hall effect has a quantum origin arising from the layer-valley contrasting Berry curvature,and can occur in nonmagnetic centrosymmetric crystals with both spatial-inversion and time-reversal symmetries,transcending the symmetry constraints of single Do F Hall effect based on the constituent layer or valley ***,the layer-valley Hall effect is highly tunable and shows a W-shaped pattern in response to the out-of-plane electric ***,we discuss the potential detection approaches and material-specific design principles of layer-valley Hall *** results demonstrate novel Hall physics and open up exotic paradigms for new research direction of layer-valleytronics that exploits the quantum nature of the coupled layer-valley DoF.

关键词： quantum Inversion curvature

Ultrafast Carrier Dynamics in Ba_(6)Cr_(2)S_(10)Modified by Toroidal Magnetic Phase Transition

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Chinese physics Letters 2024年第4期41卷 164-172页

作者：姜丽桐姜聪颖田义超赵惠张俊田珍耘付少华梁二军望贤成靳常青赵继民 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 Strong-Field and Ultrafast Photonics Lab Institute of Laser EngineeringBeijing University of TechnologyBeijing 100124China School of physics&laboratory of Zhongyuan Light Zhengzhou UniversityZhengzhou 450052China Songshan Lake Materials laboratory Dongguan 523808China

Ba_(6)Cr_(2)S_(10)is a recently discovered magnetic material,in which the spins are aligned ferromagnetically in the ab-plane and anti-parallelly in a paired form along the *** is characterized as a quasi-one dimensional(1D)dimerized structure with a ferrotoroidic order,forming the simplest candidate toroidal magnetic(TM)order and exhibiting an anti-ferromagnetic-like transition at around 10 ***-resolved ultrafast dynamics investigation of the novel A-Cr-S(A:metal elements)family of quantum materials has rarely been ***,we investigate the time-resolved pump-probe ultrafast dynamics of a Ba6Cr2S10 single crystal.A prominent change in the photo-excited carrier dynamics is observed at T_(c)=10 K,corresponding to the reported TM-paramagnetic phase transition.A potential unknown magnetic transition is also found at T^(*)=29 *** results provide new evidence for the TM magnetic transition in Ba_(6)Cr_(2)S_(10),and shed light on phase transitions in TM quantum materials.

关键词： ferromagnetic magnetic transition