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从紧局域态解密平带: 《Science Bulletin》2023年第24期3165-3171,M0005,共8页陈宇戈黄俊涛蒋坤胡江平; supported by the Ministry of Science and Technology of China(2022YFA1403901);the National Natural Science Foundation of China(11888101 and 12174428);the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB28000000);the Chinese Academy of Sciences through the Youth Innovation Promotion Association(2022YSBR-048)。; 平带系统由于平带自身不存在结构,是研究由电子——电子关联导致的各种新奇物理效应的理想量子平台.因此,从理论上寻找各种新型的平带系统就十分的重要.实现一个平带的核心要素是找到系统中蕴含的紧局域激发.本文开发了一种系统的方法,...; 关键词：Flat bands Compact localized states Electronic structure Destructive interference

Neural network representation of electronic structure from ab initio molecular dynamics被引量：2: 《Science Bulletin》2022年第1期29-37,M0003,共10页Qiangqiang Gu Linfeng Zhang Ji Feng; supported by the National Natural Science Foundation of China(11725415 and 11934001);the Ministry of Science and Technology of China(2018YFA0305601 and2016YFA0301004);by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB28000000);supported in part by the Center for Chemistry in Solution and at Interfaces(CSI)at Princeton University,funded by the DOE Award DE-SC0019394。; Despite their rich information content,electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized.We introduce a transferable high-fidelity neural networ...; 关键词：Neural network Tight-binding model Electronic structure ab initio molecular dynamics

Genuine electronic structure and superconducting gap structure in (Ba_(0.6)K_(0.4)Fe_(2)As_(2)FeAs superconductor: 《Science Bulletin》2021年第18期1839-1848,M0003,共11页Yongqing Cai Jianwei Huang Taimin Miao Dingsong Wu Qiang Gao Cong Li Yu Xu Junjie Jia Qingyan Wang Yuan Huang Guodong Liu Fengfeng Zhang Shenjin Zhang Feng Yang Zhimin Wang Qinjun Peng Zuyan Xu Lin Zhao Xingjiang Zhou; financial support from the National Key Research and Development Program of China(2016YFA0300300,2017YFA0302900,2018YFA0704200 and 2019YFA0308000);the National Natural Science Foundation of China(11888101,11922414,11874405,and 62022089);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(XDB25000000 and XDB33000000);the Youth Innovation Promotion Association of CAS(2017013 and 2019007);the Research Program of Beijing Academy of Quantum Information Sciences(Y18G06)。; The electronic structure and superconducting gap structure are prerequisites to establish microscopic theories in understanding the superconductivity mechanism of iron-based superconductors.However,even for the most e...; 关键词：Ba_(0.6)K_(0.4)Fe_(2)As_(2) ARPES Electronic structure Superconducting gap Band folding

Localized 4f-electrons in the quantum critical heavy fermion ferromagnet CeRh_(6)Ge_(4)被引量：2: 《Science Bulletin》2021年第14期1389-1394,M0003,共7页An Wang Feng Du Yongjun Zhang David Graf Bin Shen Ye Chen Yang Liu Michael Smidman Chao Cao Frank Steglich Huiqiu Yuan; the National Key R&D Program of China(2017YFA0303100,and 2016YFA0300202);the National Natural Science Foundation of China(12034017,U1632275,and 11974306);the Science Challenge Project of China(TZ2016004);the Key R&D Program of Zhejiang Province(2021C01002);supported by the National Science Foundation Cooperative Agreement No.DMR-1644779 and the State of Florida。; Ferromagnetic quantum critical points were predicted to be prohibited in clean itinerant ferromagnetic systems,yet such a phenomenon was recently revealed in CeRh_(6)Ge_(4),where the Curie temperature can be continuou...; 关键词：Heavy fermions FERROMAGNETISM Quantum phase transitions Electronic structure

Vertically-interlaced NiFeP/MXene electrocatalyst with tunable electronic structure for high-efficiency oxygen evolution reaction被引量：13: 《Science Bulletin》2021年第11期1063-1072,M0003,共11页Jiexin Chen Qingwu Long Kang Xiao Ting Ouyang Nan Li Siyu Ye Zhao-Qing Liu; supported by the National Natural Science Foundation of China(21875048);the Outstanding Youth Project of Guangdong Natural Science Foundation(2020B1515020028);the Yangcheng Scholars Research Project of Guangzhou(201831820);the Science and Technology Research Project of Guangzhou(202002010007)。; Layered double hydroxides(LDHs)with decent oxygen evolution reaction(OER)activity have been extensively studied in the fields of energy storage and conversion.However,their poor conductivity,ease of agglomeration,and ...; 关键词：Oxygen evolution reaction NiFe phosphide Titanium carbide(MXene) PHOSPHATING Electronic structure

Atomic scale electronic structure of the ferromagnetic semiconductor Cr2Ge2Te6被引量：1: 《Science Bulletin》2018年第13期825-830,共6页Zhenqi Hao Haiwei Li Shunhong Zhang Xintong Li Gaoting Lin Xuan Luo Yuping Sun Zheng Liu Yayu Wang; supported by the Basic Science Center Project of NSFC(51788104);the MOST of China(2015CB921000);the support from Tsinghua University Initiative Scientific Research Program and NSFC(11774196);S.H.Z.is supported by the National Postdoctoral Program for Innovative Talents of China(BX201600091);the China Postdoctoral Science Foundation(2017M610858);the support of the National Key Research and Development Program(2016YFA0300404);NSFC Grant(11674326);the Joint Funds of NSFC and the Chinese Academy of Sciences’Large-Scale Scientific Facility(U1432139);supported in part by the Beijing Advanced Innovation Center for Future Chip(ICFC); Cr_2Ge_2Te_6is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure,thus represents a promising material for novel electronic and spintronic devices.Here we combine scanning tunneling mic...; 关键词：Ferromagnetic semiconductor Electronic structure Scanning tunneling microscopy Density functional theory

Investigation of the electronic structure and photoluminescence properties of Eu^(3+) in Sr_2 Mg_(1-x)Zn_xSi_2O_7 (0≤x≤1): 《Chinese Science Bulletin》2012年第8期935-940,共6页ZHANG ZhiYa WANG YuHua; supported by the Youth Innovation Research Fund for Interdisciplince of Lanzhou University (LZUJC200906);the National Natural Science Foundation of China (50925206); Undoped and Eu 3+-doped Sr 2 Mg 1-x Zn x Si 2 O 7 (0≤x≤1) powder crystals were obtained by conventional solid-state reaction.X-ray diffraction,inductively coupled plasma analysis,and Fourier transform infrared spect...; 关键词：电子结构光致发光特性傅里叶变换红外光谱密度泛函理论局域密度近似计算结果铕 X射线衍射

First-principles calculations of electronic structure and optical properties of strained Mg_2Si被引量：4: 《Chinese Science Bulletin》2010年第21期2236-2242,共7页CHEN Qian XIE Quan ZHAO FengJuan CUI DongMeng LI XuZhen; supported by the National Natural Science Foundation of China(60566001,60766002);the Major International Joint Research Program from the Ministry of Science and Technology of China (2008DFA52210);the Project of Guizhou Province Information Industry Department(0831);the Undergraduate Carve Out Project of Bureau of Guiyang Science and Technology(6-5); A detailed theoretical study on structural,electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method.The results show that th...; 关键词：第一原理赝势法 MG2SI 电子结构光学性质晶格变形计算各向同性静态介电常数

Electronic structure and chemical reaction of Ca deposition on regioregular poly(3-hexylthiophene) surfaces被引量：3: 《Chinese Science Bulletin》2009年第11期1978-1982,共5页ZHAO Wei GUO YuXian FENG XueFei ZHANG Liang ZHANG WenHua ZHU JunFa; Supported by the National Natural Science Foundation of China (Grant No. 20773111);Scientific Research Foundation for Returned Scholars,Ministry of Education of China;Program for New Century Excellent Talents in University (NCET);Start-up Funding of the University of Science and Technology of China; Conjugated polymer, regioregular poly(3-hexylthiophene) (rr-P3HT), films were prepared by spin-coating the rr-P3HT chloroform solution onto clean silicon wafer surfaces. The chemical re-action and electronic structure...; 关键词：化学反应表面清洁电子结构钙沉积 X射线光电子光谱同步辐射光电子能谱 X射线光电子能谱共轭聚合物

Electronic structure, chemical bond and thermal stability of hydrogen absorber Li_2MgN_2H_2被引量：2: 《Chinese Science Bulletin》2009年第3期497-503,共7页WANG Qiang CHEN YunGui WU ChaoLing TAO MingDa GAI JingGang; The lowest total energy crystal structure of Li2MgN2H2 was identified by the first principle calculation with RPBE exchange-correlation function. Furthermore, the fine structure parameters of this crystal structure we...; 关键词：电子结构化学结合热稳定性氢吸收第一原则晶体结构

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