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Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy
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作者 Andrea Corradini Giovanni Marini Matteo Calandra 《npj Computational Materials》 2025年第1期1656-1668,共13页
While machine learning excels in simulating material thermal properties,its application to orderdisorder non-thermal phase transitions induced by visible light has been limited by challenges in accurately describing p... While machine learning excels in simulating material thermal properties,its application to orderdisorder non-thermal phase transitions induced by visible light has been limited by challenges in accurately describing potential energy surfaces,forces,and vibrational properties in the presence of a photoexcited electron-hole plasma.Here,we present a novel approach that combines constrained density functional theory with machine learning,yielding highly reliable interatomic potentials capable of capturing electron-hole plasma effects on structural properties.Applied to photoexcited silicon,our potential accurately reproduces the phonon dispersion of the crystal phase and allows for molecular dynamics simulations of tens of thousands of atoms.We show that,at low enough temperatures,the non-thermal melting transition is driven by a soft phonon and the formation of a double-well potential,at odds with thermal melting being strictly first order.Our method paves the way to large-scale,longtime simulations of light-induced order-disorder phase transitions with ab initio accuracy. 展开更多
关键词 scalable machine learning machine learningyielding light induced phase transitions interatomic potentials capturing electro ab initio accuracy constrained density functional theory machine learning
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Author Correction:Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy
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《npj Computational Materials》 2025年第1期2710-2710,共1页
Andrea Corradini,Giovanni Marini&Matteo Calandra Correction to:npj Computational Materials https://doi.org/10.1038/s41524-025-01614-5,published online 26 May 2025“In this article the wrong figure appeared as Fig.... Andrea Corradini,Giovanni Marini&Matteo Calandra Correction to:npj Computational Materials https://doi.org/10.1038/s41524-025-01614-5,published online 26 May 2025“In this article the wrong figure appeared as Fig.7;the figure should have appeared as shown below.The original article has been corrected.” 展开更多
关键词 scalable machine learning computational materials ab initio accuracy machine learning light induced order disorder phase transitions
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Recent progress on mixed-anion type visible-light induced photocatalysts 被引量:1
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作者 ZHAO ZhiHuan FAN JiMin +2 位作者 CHANG HongHong ASAKURA Yusuke YIN Shu 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2017年第10期1447-1457,共11页
Environmentally friendly soft chemical processes, including solvothermal/hydrothermal process and mechanochemical process,for the synthesis of mixed anion type visible-lightinduced photocatalysts are introduced in thi... Environmentally friendly soft chemical processes, including solvothermal/hydrothermal process and mechanochemical process,for the synthesis of mixed anion type visible-lightinduced photocatalysts are introduced in this review paper. Titania and strontium titanate based anion doped photocatalysts can be effectively prepared at such low-temperature as below 200 ℃. Especially,the mechanochemical process is a useful method for the synthesis of various mixed ions doping functional materials at low temperatures. The mixed anion type photocatalytic compounds consisted of N/O, N/F/O, S/O, N/C/O, show excellent visible light absorption ability and photocatalytic activities, indicating the potential applications in environmental purifications. Full-spectra active long wavelength light induced photocatalyst, full-time active photocatalyst system and infrared radiation(IR) shielding multifunctional photocatalysts will be introduced also. 展开更多
关键词 SOLVOTHERMAL hydrothermal MECHANOCHEMICAL mixed-anion visible light induced photocatalyst
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Light-induced acoustic effect in LiNbO3:Fe:Ce crystals
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作者 黄伟 吴仲康 王长青 《Chinese Physics B》 SCIE EI CAS CSCD 2005年第11期2231-2234,共4页
The phenomena of acoustic emission in LiNbO3:Fe:Ce crystals have been observed in the process of light-induced quasi-breakdown. It is found that the ultra-high frequency acoustic signal introduced into the crystal i... The phenomena of acoustic emission in LiNbO3:Fe:Ce crystals have been observed in the process of light-induced quasi-breakdown. It is found that the ultra-high frequency acoustic signal introduced into the crystal is modulated by the low frequency acoustic waves. Its frequency increases with the increase of the intensity of incident light and its jump period of breakdown is the same as that of the photovoltaic current Ic, the change of light-induced refractive index △n and the diffracted light intensity L. This phenomenon has been analysed in this paper, which is caused by the inverse piezoelectric strain effect of the jump of space charge field during the quasi-breakdown. 展开更多
关键词 photovoltaic current photo-refractive space charge field light induced quasi-breakdown
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Photocatalytic Degradation of NOx Under Visible Light Irradiation Using Fe-Doped Titanium Dioxide
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作者 谭欣 周林 +2 位作者 于涛 杨瑞东 赵林 《Transactions of Tianjin University》 EI CAS 2007年第4期270-275,共6页
In order to utilize visible light in photocatalytic conversion of NOx, Fe atoms were doped in commercially available photocatalytic TiO2 powders by impregnating method. The crystal phase of TiO2 was not changed after ... In order to utilize visible light in photocatalytic conversion of NOx, Fe atoms were doped in commercially available photocatalytic TiO2 powders by impregnating method. The crystal phase of TiO2 was not changed after calcination process. Analysis by both X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) indicated that Fe atoms were incorporated in TiO2 as Ti-O-Fe linkages. One significant shift of the absorption edge to a lower energy and a higher absorption in the visible light region were observed. The Fe-doped TiO2 powder exhibited photocatalytic activity for the degradation of NOx under visible light irradiation. The sample mixed with 0.2 at% Fe3+and calcined at 600 ℃ showed the best photocatalytic activity. 展开更多
关键词 PHOTOCATALYSIS Fe-doped titania visible light induced nitrogen oxides
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Synergism of Light-Induced[4+4]Cycloaddition and Electron Transfer Toward Switchable Photoluminescence and Single-Molecule Magnet Behavior in a Dy_(4) Cubane
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作者 Yu-Han Wang Zhen-Ni Gao +6 位作者 Shuai Liang Jie Li Wu-Ji Wei Song-De Han Yi-Quan Zhang Ji-Xiang Hu Guo-Ming Wang 《Research》 2025年第1期581-592,共12页
Molecular materials possessing switchable magneto-optical properties are of great interest due to their potential applications in spintronics and molecular devices.However,switching their photoluminescence(PL)and sing... Molecular materials possessing switchable magneto-optical properties are of great interest due to their potential applications in spintronics and molecular devices.However,switching their photoluminescence(PL)and single-molecule magnet(SMM)behavior via light-induced structural changes still constitutes a formidable challenge.Here,a series of cubane structures were synthesized via self-assembly of 9-anthracene carboxylic acid(HAC)and rare-earth ions.All complexes exhibited obvious photochromic phenomena and complete PL quenching upon Xe lamp irradiation,which were realized via the synergistic effect of photogenerated radicals and[4+4]photocycloaddition of the AC components.The quenched PL showed the largest fluorescence intensity change(99.72%)in electron-transfer photochromic materials.A reversible decoloration process was realized via mechanical grinding,which is unexpectedly in the electron-transfer photochromic materials.Importantly,an SMM behavior of the Dy analog was observed after room-temperature irradiation due to the photocycloaddition of AC ligands and the photogenerated stable radicals changed the electrostatic ligand field and magnetic coupling.Moreover,based on the remarkably photochromic and photoluminescent properties of these compounds,2 demos were applied to support their application in information anti-counterfeiting and inkless printing.This work,for the first time utilizing the simultaneous modulation of photocycloaddition and photogenerated radicals in one system,realizes complete PL quenching and light-induced SMM behavior,providing a dynamical switch for the construction of multifunctional polymorphic materials with optical response and optical storage devices. 展开更多
关键词 light induced cycloaddition photochromic phenomena molecular deviceshoweverswitching switchable photoluminescence electron transfer single molecule magnet cubane structures molecular materials
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Light-induced above-room-temperature Chern insulators in group-IV Xenes
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作者 Zhe Li Haijun Cao Sheng Meng 《npj Computational Materials》 2025年第1期1736-1743,共8页
Floquet engineering provides a versatile platform for realizing and manipulating diverse exotic topological phases inaccessible in equilibrium.Under the irradiation of circularly or elliptically polarized light,the si... Floquet engineering provides a versatile platform for realizing and manipulating diverse exotic topological phases inaccessible in equilibrium.Under the irradiation of circularly or elliptically polarized light,the sizable spin-orbit couplings in group-IV Xene materials(e.g.,silicene,germanene,stanene)lead to topological phase transitions(TPT)from quantum spin Hall(QSH)to quantum anomalous Hall(QAH)states,governed by spin-degeneracy broken with band closing and reopening process in one of the spin components.Fascinatingly,a large gapped(≥35 meV)QAH effect with a Chern number C=±2 can be introduced under a wide range of laser parameters,lifting limitations of conventional atomic building blocks to achieve long-range magnetism and enabling Chern-insulating behaviors above room temperature.A complex phase diagram for such TPTs is predicted.This work addresses transitions between two-dimensional QSH and QAH states via Floquet engineering,which will stimulate experimental realization of above-room-temperature QAH in group-IV Xenes. 展开更多
关键词 floquet engineering topological phase transitions tpt spin components quantum anomalous circularly elliptically polarized lightthe topological phases light induced Group IV xenes
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High-Stability and Fast Calibration-Free Temperature Measurement Based on Light-Induced Thermoelastic Spectroscopy
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作者 Xiaonan Liu Shunda Qiao +1 位作者 Ying He Yufei Ma 《Ultrafast Science》 2025年第1期9-22,共14页
In this paper,a series of calibration-free temperature measurement methods based on light-induced thermoelastic spectroscopy(LITES)are proposed for the first time.These techniques utilize the steady-state and transien... In this paper,a series of calibration-free temperature measurement methods based on light-induced thermoelastic spectroscopy(LITES)are proposed for the first time.These techniques utilize the steady-state and transient response characteristics of the quartz tuning fork(QTF),namely,the calibration-free LITES(CF-LITES)and calibration-free heterodyne LITES(CF-H-LITES)methods.Four methods,first harmonic(1f)difference signal to normalize the second harmonic(2f)fundamental signal(method Ⅰ,2f_(fund)/1f_(diff)),1f overtone signal to normalize the 2f fundamental signal(method Ⅱ,2f_(fund)/1f_(over)),1f heterodyne difference signal to normalize the 2f heterodyne fundamental signal(method Ⅲ,2f-H_(fund)/1f-H_(diff)),and 1f heterodyne overtone signal to normalize the 2f heterodyne fundamental signal(method Ⅳ,2f-H_(fund)/1f-H_(over)),for simultaneously detecting 1f and 2f within the frequency response range of the QTF are proposed to achieve calibration-free measurement.A self-designed T-shaped QTF with low fundamental and overtone frequencies was used to increase the energy accumulation time,thereby enhancing the sensor signal level.A 3-stage tube furnace was adopted to verify the performance of these 4 methods.Experimental results showed that the errors for the 4 methods were less than 4%,with a standard deviation below 11℃.Furthermore,the calibration-free method,which employs normalization of the 2f signal with the 1f signal,effectively mitigates the impact of laser beam jitter and power fluctuations on detection performance.A superior performance can be obtained by adopting the CF-H-LITES technique based on method Ⅳ.It not only has excellent detection performance but also reduces the measurement period to 4 s,which is about 5 times faster.This development shows substantial promise for expanding the application of the CF-LITES and CF-H-LITES techniques in harsh environments. 展开更多
关键词 measurement period heterodyne technique quartz tuning fork temperature measurement calibration free quartz tuning fork qtf namelythe light induced thermoelastic spectroscopy laser beam jitter
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Single-turnover and multiple-turnover measurement of phytoplankton photosynthesis parameters using variable light pulse induced fluorescence
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作者 石朝毅 高先和 +4 位作者 殷高方 覃志松 段静波 陈双 卢军 《Chinese Optics Letters》 SCIE EI CAS CSCD 2018年第1期81-85,共5页
Using a measurement system based on fluorescence induced by variable pulse light, photosynthesis parameters of chlorella pyrenoidosa are obtained, employing single-turnover and multiple-turnover protocols under darkad... Using a measurement system based on fluorescence induced by variable pulse light, photosynthesis parameters of chlorella pyrenoidosa are obtained, employing single-turnover and multiple-turnover protocols under darkadapted and light-adapted conditions. Under the light-adapted condition,σ’PSII is larger, and F’v/F’m(ST) and F’v/F’m(MT) are smaller than those of the dark-adapted condition, but the corresponding parameters possess good linear correlations.Fm(MT), F’m(MT), Fv/Fm(MT) and F’v/F’m(MT) which are measured using the multipleturnover protocol, are larger than those of the single-turnover protocol. The linear correlation coefficient between Fm(ST) and Fm(MT) is 0.984,and Fv/Fm(MT) = 1.18 Fv/Fm(ST) The linear correlation coefficient between F’m(ST) and F’m(MT) is 0.995, and F’v/F’m(MT) = 1.36 F’v/F’m/(ST). 展开更多
关键词 Single-turnover and multiple-turnover measurement of phytoplankton photosynthesis parameters using variable light pulse induced fluorescence
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Quartz-enhanced laser spectroscopy sensing
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作者 Shunda Qiao Xiaonan Liu +3 位作者 Ziting Lang Ying He Weidong Chen Yufei Ma 《Light: Science & Applications》 2026年第1期30-69,共40页
Gas sensing technology is widely applied in various fields,including environmental monitoring,industrial process control,medical diagnostics,safety warnings,and more.As a detection element,the quartz tuning fork(QTF)o... Gas sensing technology is widely applied in various fields,including environmental monitoring,industrial process control,medical diagnostics,safety warnings,and more.As a detection element,the quartz tuning fork(QTF)offers advantages such as high-quality factor(Q-factor),strong noise immunity,compact size,and low cost.Notably,its resonant characteristics significantly enhance system signal strength.Two spectroscopic techniques based on QTF detection,Quartz-enhanced photoacoustic spectroscopy(QEPAS)and light-induced thermoelastic spectroscopy(LITES),are currently research hotspots in the field of spectral sensing.This paper provides a comprehensive and detailed review and highlights pivotal innovations in these two QTF-based spectroscopic techniques.For QEPAS,these encompass high-power excitation methods,novel excitation sources,advanced QTF detection elements,and acoustic wave amplification strategies.Regarding LITES,the researches on optical cavity-enhanced approaches,modified QTF improvement mechanisms,integration with heterodyne demodulation technique,and combination with QEPAS were analyzed.These advances have enabled quartz-enhanced laser spectroscopy to achieve detection limits ranging from parts-per-billion(ppb)to parts-per-trillion(ppt)levels for trace gases such as methane(CH₄),acetylene(C₂H₂),carbon monoxide(CO),and so on.Additionally,prospects for future technological developments are also discussed in the concluding section. 展开更多
关键词 environmental monitoringindustrial process controlmedical gas sensing technology quartz tuning fork spectroscopic techniques quartz enhanced photoacoustic spectroscopy quartz tuning fork qtf offers detection elementthe light induced thermoelastic spectroscopy
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Black phosphorus induced photo-doping for high-performance organic-silicon heterojunction photovoltaics 被引量:1
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作者 Zhouhui Xia Pengfei Li +4 位作者 Yuqiang Liu Tao Song Qiaoliang Bao Shuit-Tong Lee Baoquan Sun 《Nano Research》 SCIE EI CAS CSCD 2017年第11期3848-3856,共9页
In conventional crystalline silicon (Si) homojunction solar cells,a strategy of doping by transporting phosphorus or boron impurities into Si is commonly used to build Ohmic contacts at rear electrodes.However,this ... In conventional crystalline silicon (Si) homojunction solar cells,a strategy of doping by transporting phosphorus or boron impurities into Si is commonly used to build Ohmic contacts at rear electrodes.However,this technique involves an energy intensive,high temperature (~ 800 ℃) process and toxic doping materials.Black phosphorus (BP) is a two-dimensional,narrow bandgap semiconductor with high carrier mobility that exhibits broad light harvesting properties.Here,we place BP:zinc oxide (ZnO) composite films between Si and aluminum (Al) to improve their contact.Once the BP harvests photons with energies below 1.1 eV from the crystalline Si,the ZnO carrier concentration increases dramatically due to charge injection.This photo-induced doping results in a high carrier concentration in the ZnO film,mimicking the modulated doping technique used in semiconductor heterojunctions.We show that photo-induced carriers dramatically increase the conductivities of the BP-modified ZnO films,thus reducing the contact resistance between Si and Al.A photovoltaic power conversion efficiency of 15.2% is achieved in organic-Si heterojunction solar cells that use a ZnO:BP layer.These findings demonstrate an effective way of improving Si/metal contact via a simple,low temperature process. 展开更多
关键词 black phosphorus zinc oxide light induced dopant photovoltaics
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Light-induced heterolytic hydrogen dissociation for CO_(2)hydrogenation to single C_(2)hydrocarbon
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作者 Bang Liu Yaguang Li Jinhua Ye 《Science China Chemistry》 2026年第2期527-528,共2页
CO_(2)utilization powered by sustainable energy offers a promising route to mitigate carbon emissions while producing value-added chemicals[1].Among these pathways,CO_(2)hydrogenation is especially attractive because ... CO_(2)utilization powered by sustainable energy offers a promising route to mitigate carbon emissions while producing value-added chemicals[1].Among these pathways,CO_(2)hydrogenation is especially attractive because it integrates renewable H 2 with carbon resources,which have achieved notable success in producing methanol,CO,etc.[2,3]. 展开更多
关键词 carbon resourceswhich CO utilization heterolytic hydrogen dissociation integrates renewable h sustainable energy C hydrocarbon light induced CO hydrogenation
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Parts-per-quadrillion level gas molecule detection:CO-LITES sensing 被引量:3
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作者 Haiyue Sun Shunda Qiao +2 位作者 Ying He Xiaorong Sun Yufei Ma 《Light: Science & Applications》 2025年第7期1882-1892,共11页
Highly sensitive gas detection plays a crucial role in advanced scientific and technological fields.This paper presents a parts-per-quadrillion(ppq)level ultra-highly sensitive light-induced thermoelectric spectroscop... Highly sensitive gas detection plays a crucial role in advanced scientific and technological fields.This paper presents a parts-per-quadrillion(ppq)level ultra-highly sensitive light-induced thermoelectric spectroscopy(LITES)sensor for the first time.The artificial fish swarm algorithm auto-designed multi-pass cell(MPC)with double helix pattern,and the polymer modified round-head quartz tuning fork(QTF)with low-resonant frequency(f0)were adopted to improve the gas absorption and QTF's detection ability.The obtained MPC,with a long optical path length(OPL)of 25.8 m and a small volume of 165.8 ml,is beneficial for increasing gas absorption while keeping the sensor compact.The novel QTF was structurally optimized to obtain low f0(~9.5 kHz)and modified by polydimethylsiloxane(PDMS)to reduce heat diffusion and enhance vibration amplitude.A strong absorption line of carbon monoxide(CO)located in the mid-infrared region(4.59 pm)was chosen as the target line.The signal-to-noise ratio(SNR)of CO-LITES sensor based on the novel QTF was improved by 10.59 times,reaching the highest level when compared to the commercial QTF.The corresponding minimum detection limit(MDL)was calculated to be 23 ppt.When the integration time of the sensor system was increased to 500 s,the MDL could be improved to 920.7 ppq.Compared to the reported spectroscopy techniques for CO gas detection,the LITES sensor in this study offfers an excellent result in terms of detection sensitivity. 展开更多
关键词 multi pass cell double helix pattern polymer modified light induced thermoelectric spectroscopy parts per quadrillion ultra highly sensitive artificial fish swarm algorithm advanced scientific technological fieldsthis
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Transverse optical gradient force in untethered rotating metaspinners 被引量:1
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作者 Einstom Engay Mahdi Shanei +4 位作者 Vasilii Mylnikov Gan Wang Peter Johansson Giovanni Volpe Mikael Kall 《Light: Science & Applications》 2025年第2期344-355,共12页
Nanostructured dielectric metasurfaces offer unprecedented opportunities to control light-matter momentum exchange,and thereby the forces and torques that light can exert on matter.Here we introduce optical metasurfac... Nanostructured dielectric metasurfaces offer unprecedented opportunities to control light-matter momentum exchange,and thereby the forces and torques that light can exert on matter.Here we introduce optical metasurfaces as components of ultracompact untethered microscopic metaspinners capable of efficient light-induced rotation in a liquid environment.Iluminated by weakly focused light,a metaspinner generates torque via photon recoil through the metasurfaces'ability to bend light towards high angles despite their sub-wavelength thickness,thereby creating orbital angular momentum.We find that a metaspinner is subject to an anomalous transverse lateral optical gradient force that acts in concert with the classical gradient force.Consequently,when two or more metaspinners are trapped together in a laser beam,they collectively orbit the optical axis in the opposite direction to their spinning motion,in stark contrast to rotors coupled through hydrodynamic or mechanical interactions.The metaspinners delineated herein not only serve to llustrate the vast possibilities of utilizing optical metasurfaces for fundamental exploration of optical torques,but they also represent potential building-blocks of artificial active matter systems,light-driven micromachinery,and general-purpose optomechanical devices. 展开更多
关键词 light induced rotation weakly focused lighta optomechanical devices optical metasurfaces transverse optical gradient force orbital angular momentum artificial active matter
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