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Electron–phonon physics from first principles using the EPW code

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npj Computational Materials 2023年第1期9卷 707-732页

作者： Hyungjun Lee Samuel Poncé Kyle Bushick Samad Hajinazar Jon Lafuente-Bartolome Joshua Leveillee Chao Lian Jae-Mo Lihm Francesco Macheda Hitoshi Mori Hari Paudyal Weng hong sio Sabyasachi Tiwari Marios Zacharias Xiao Zhang Nicola Bonini Emmanouil Kioupakis Elena R.Margine Feliciano Giustino Oden Institute for Computational Engineering and Sciences The University of Texas at AustinAustinTX 78712USA Department of Physics The University of Texas at AustinAustinTX 78712USA European Theoretical Spectroscopy Facility Institute of Condensed Matter and NanosciencesUniversitécatholique de LouvainBE-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Physics Applied Physics and AstronomyBinghamton University-SUNYBinghamtonNY 13902USA Department of Physics and Astronomy Seoul National UniversitySeoul 08826Korea Department of Physics King’s College LondonStrandLondon WC2R 2LSUK Istituto Italiano di Tecnologia Graphene LabsVia Morego 30I-16163 GenovaItaly Institute of Applied Physics and Materials Engineering University of MacaoMacaoSAR 999078P.R.China University of Rennes INSA RennesCNRSInstitut FOTON-UMR 6082F-35000 RennesFrance Department of Chemistry University at BuffaloBuffaloNY 14260USA

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials *** code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional ***,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement *** each capability,we outline the methodology and implementation and provide example calculations.

关键词： phonon Electron solids

Study on metabolites of bioactive compounds assisted by LC-SPE-NMR

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宝鸡文理学院学报（自然科学版） 2011年第4期31卷 4-5,11页

作者：李水盛陈建光赖怡君林少红郭宗甫 School of Pharmacy College of MedicineTaiwan University Department of Veterinary Medicine Taiwan University

Aim To study the metabolites of active compound dicentrine in miniature *** Solvent extraction and column chromatographic methods were used to give the metabolites containing fractions of pig *** absorption,mass spectrometry and HPLC-SPE-NMR were used to identify the metabolites of *** Twenty-four in total,including nine phase I metabolites(MI-1～9) and 15 phase II metabolites(MII-1～15),were *** Dicentrine easily metabolizes into all kinds of compounds structurally related to pig body.

关键词： LC-MS/MS drug metabolite dicentrine

Field-level characterization of strong coupling between excitons and surface plasmon polaritons in J-aggregate/metal hybrid nanostructures

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光电工程 2017年第2期44卷 202-208+242页

作者： Wei Wang Ephraim Sommer Antonietta De sio Parinda Vasa Juemin Yi hong Zhang College of Physical Science and Technology Sichuan University Institut für Physik Carl von Ossietzky Universit?t Key Laboratory of High Energy Density Physics and Technology of Ministry of Education Sichuan University Department of Physics Indian Institute of Technology

White-light broadband chirp-compensated spectral interferometry is applied to fully probe the optical response of strongly coupled excitons(Xs)and surface plasmon polaritons(SPPs)in J-aggregate/metal hybrid nanostructures at field *** impulsive excitation,amplitude and spectral phase of the sample reflectivity are measured with high precision and the time structure of the electric field emitted by the hybrid modes of the nanostructures is accurately *** description of strong X-SPP coupling is precisely obtained by fitting both measured spectra and phases simultaneously to a Fano lineshape model.

关键词： surface plasmon polaritons spectral interferometry subwavelength nanostructures strong coupling

Single-event-effect propagation investigation on nanoscale system on chip by applying heavy-ion microbeam and event tree analysis

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Nuclear Science and Techniques 2021年第10期32卷 156-165页

作者： Wei-Tao Yang Xue-Cheng Du Yong-hong Li Chao-Hui He Gang Guo Shu-Ting Shi Li Cai Sarah Azimi Corrado De sio Luca Sterpone School of Nuclear Science and Technology Xi’an Jiaotong UniversityXi’an 710049China National Innovation Center of Radiation Application China Institute of Atomic EnergyBeijing 102413China Dipartimento Di Automatica E Informatica Politecnico di Torino10129 TorinoItaly School of Nuclear Science and Technology University of South ChinaHengyang 421001China

The propagation of single-event effects(SEEs)on a Xilinx Zynq-7000 system on chip(SoC)was inves-tigated using heavy-ion microbeam *** irradia-tion results reveal several functional blocks’sensitivity locations and cross sections,for instance,the arithmetic logic unit,register,D-cache,and peripheral,while irradi-ating the on-chip memory(OCM)***,event tree analysis was executed based on the obtained microbeam irradiation *** study quantitatively assesses the probabilities of SEE propagation from the OCM to other blocks in the SoC.

关键词： System on chip Single-event effect Heavy-ion microbeam Event tree analysis

Notes on the Rule of Law and Human Rights in Chinese Traditional Culture

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The Journal of Human Rights 2004年第3期3卷 28-31页

作者： BY SONG sio-Chong hong Kong Political Economic and Cultural Society

1. Introduction The role of law and human rights in Chinese traditional culture seem to be a real conundrum with misunderstanding and controversies. Some Western politicians and scholars who did not probably delve int... 详细信息

关键词： Notes on the Rule of Law and Human Rights in Chinese Traditional Culture Rule

Tracking the Tectonic Evolution of the Junggar-Balkhash Ocean: A Case Study from the Post-Collisional Takergan Pluton in the West Junggar, Xinjiang

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Journal of Earth Science 2021年第5期32卷 1250-1261页

作者： Yangbaihe hong Bo Liu Key Laboratory of Ministry of Education on Safe Mining of Deep Metal Mines Department of GeologySchool of Resources and Civil EngineeringNortheastern UniversityShenyang 110819China

The Late Carboniferous and Early Permian igneous rocks are widely developed in the West Junggar, Xinjiang, which are considered to be related to the evolution of the Junggar-Balkhash Ocean. However, their tectonic settings have been controversial for a long time. With the aim of providing new evidence for the Late Paleozoic tectonic evolution of the West Junggar, we present petrology, zircon U-Pb chronology, whole-rock major and trace elemental and Sr-Nd isotopic data, to discuss the petrogenesis and tectonic setting of Takergan pluton from the Barleik Mountains in the West Junggar. The Takergan pluton is mainly composed of quartz diorite porphyry and quartz monzonite. The quartz diorite porphyry has low Si O2(57.76 wt.%–57.81 wt.%), high total alkali contents(Na2 O+K2 O=6.29 wt.%–6.56 wt.%), and high Mg# values(45–46), with a zircon U-Pb age of 304±5 Ma. The quartz monzonite shows relatively high sio2(58.71 wt.%–64.71 wt.%), total alkali contents(7.73 wt.%–9.70 wt.%), and Mg^(#) values(34–47), with the A/CNK values of 0.91–0.98, which belongs to shoshonitic and metaluminous I-type granite series. The quartz monzonite yields zircon U-Pb ages of 302±2 and 296±3 Ma, and is characterized by low initial Sr ratios of 0.703 97–0.704 09, high εNd(t) values of +6.8– +7.0, and young Nd model ages of 551–587 Ma. Both the quartz diorite porphyry and quartz monzonite are enriched in light rare earth elements and Rb, Th, U, K, and depleted in Nb, Ta, Ti, with different degrees of negative Eu anomalies. These features indicate that the Takergan pluton was most likely formed in a post-collisional setting by partial melting of a depleted mantle source that had been metasomatized by subduction-related fluids, with significant fractional crystallization and slightly contaminated by crustal materials. Combined with the widespread distribution of the coeval stitching plutons, the occurrences of terrestrial Late Carboniferous to Permian volcano-sedimentary formations, and the absence of

关键词： Junggar-Balkhash Ocean post-collisional magmatism central Asian orogenic belt West Junggar

Silicon isotope fractionation during the precipitation of quartz and the adsorption of H_4sio_(4(aq))on Fe(Ⅲ)-oxyhydroxide surfaces

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Chinese Journal Of Geochemistry 2015年第4期34卷 459-468页

作者： hong-tao He Yun Liu State Key Laboratory of Ore Deposit Geochemistry Institute of Geochemistry Chinese Academy of Sciences University of Chinese Academy of Sciences

Equilibrium Si isotope fractionation factors among orthosilicic acid(i.e.,H4 Si O4(aq)), quartz and the adsorption complexes of H4 Si O4(aq)on Fe(III)-oxyhydroxide surface were calculated using the full-electron wave-function quantum chemistry methods [i.e., B3LYP/6-311G(2df,p)]with a new cluster-model-based treatment. Solvation effects were carefully included in our calculations via water-droplet method combined with implicit solvent models(e.g., PCM).The results revealed that, if it is under equilibrium conditions,heavy Si isotopes would be significantly enriched in quartz in comparison to H4 Si O4(aq). However, most of the field observations suggested that quartz would have identical or even depleted d30 Si values compared to that of H4 Si O4(aq). To explain this discrepancy between the equilibrium calculation results and the field observations, the kinetic isotope effect(KIE) associated with the formation of amorphous silica,which usually is the precursor of crystalline quartz, was investigated using quantum chemistry methods. The KIE results showed that amorphous silica would be significantly enriched in light Si isotopes during its formation. Our equilibrium fractionation results, however, matched a special type of quartz(i.e., Herkimer ‘‘diamond'') very well, due to its nearly equilibrated precipitation condition. Opposite to the case of precipitated quartz, a large equilibrium Si isotope fractionation(i.e.,-3.0 %) was found between the absorbed bidentate Si surface complexes(i.e.,2C [ Fe2O2Si(OH)2) and H4 Si O4(aq). This calculated equilibrium Si isotope fractionation factor largely differed from a previous experimental result(ca.-1.08 %). We found that the formation of transient or temporary surface complexes [e.g.,1V [ Fe2OSi(OH)3] may have accounted for the smaller net fractionation *** the equilibrium and kinetic Si isotope fractionation factors provided here, the distributions and changes of Si isotope compositions in the Earth's surface syste

关键词：同位素分馏 Fe(Ⅲ) 沉淀条件硅表面石英硅酸吸附过程量子化学计算方法

Low temperature sintering and performance of aluminum nitride/borosilicate glass

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2009年第1期10卷 109-113页

作者： hong-sheng ZHAO Lei CHEN Nian-zi GAO Kai-hong ZHANG Zi-qiang LI Institute of Nuclear and New Energy Technology Tsinghua University Beijing 100084 China

Aluminum nitride （AlN）/borosilicate glass composites were prepared by the tape casting process and hot-press sintered at 950 ℃ with AIN and sio2-B203-ZnO-Al2O3-Li2O glass as starting materials. We characterized and analyzed the variation of the microstructure, bulk density, porosity, dielectric constant, thermal conductivity and thermal expansion coefficient （TEC） of the ceramic samples as a function of AIN content. Results show that AIN and sio2-B2O3-ZnO-Al2O3-Li2O glass can be sintered at 950 ℃, and ZnAI204 and Zn2sio4 phase precipitated to form glass-ceramic. The performance of the ceramic samples was determined by the composition and bulk density of the composites. Lower AlN content was found redounding to liquid phase sintering, and higher bulk density of composites can be accordingly obtained. With the increase of porosity, corresponding decreases were located in the dielectric constant, thermal conductivity and TEC of the ceramic samples. When the mass fraction of AlN was 40%, the ceramic samples possessed a low dielectric constant （4.5-5.0）, high thermal conductivity （11.6 W/（m.K）） and a proper TEC （3.0× 10^-6 K^-1 which matched that of silicon）. The excellent performance makes this kind of low temperature co-fired ceramic a promising candidate for application in the micro-electronics packaging industry.

关键词： Aluminum nitride (AlN) Borosilicate glass Low temperature sintering Performance

Field-level characterization of strrong coupling between excitons and surface plasmon polaritons in J-aggregate/metal hybrid nanostructures

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光电工程 2017年第2期44卷 242-242页

作者： Wei Wang Ephraim Sommer Antonietta De sio Parin ch Vasa Juemin Yi hong Zhang Colledge of Physical Science and Technology Sichuan University Chengdu 610064 China Institut fur Physik Carl yon Ossietzky Universitat Oldenburg 26111 Germany Department of Physics Indian Institute of Technology Bombay 400076 India Key Laboratory of High Energy Density Physics and Technology of Ministry of Education Sichuan University Chengdu 610065 China