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Electronic structure study of the charge-density-wave Kondo lattice CeTe_(3): 《Chinese Physics B》2023年第9期414-421,共8页王博周锐罗学兵张云陈秋云; the National Natural Science Foundation of China(Grant Nos.12122409,11874330,11904334,12004349,and 11904335);the National Key Research and Development Program of China(Grants Nos.2022YFA1402201 and 2021YFA1601100);the BL03U and BL09U ARPES beam line of Shanghai Synchrotron Radiation Facility(SSRF,China)。; The behaviors of f electrons are crucial for understanding the rich phase diagrams and ground-state properties of heavy fermion(HF)systems.The complicated interactions between f electrons and conduction electrons larg...; 关键词：4f-electron CHARGE-DENSITY-WAVE electronic structure angle-resolved photoemission spectroscopy

Study on structural stability,elastic and electronic properties for β-Ti under pressure based on first principles: 《Journal of Measurement Science and Instrumentation》2017年第2期162-167,共6页张永梅张乐婷赵宇宏; International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320);National Natural Science Foundation of China(Nos.51674226,51574207,51574206,51274175);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2); The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti b...; 关键词：FIRST-PRINCIPLES structural stability elastic property electronic structure TI

Density-functional theory study on the electronic properties of laves phase superconductor CaIr2: 《Chinese Physics B》2017年第4期438-443,共6页张奕陶向明谭明秋; Project supported by the National Natural Science Foundation of China(Grant No.11274084); In this work we have used density-functional theory methods such as full-potential local orbital minimum basis（FPLO） and ELK-flapw to study the electronic structure of newly discovered Laves phase superconductor CaI...; 关键词：electronic structure optical properties density-functional calculation

Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens: 《Journal of Chemistry and Chemical Engineering》2017年第1期30-36,共7页Fereshteh Naderi Valera Veryazov; Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multic...; 关键词：FULLERENES FULLERIDES multiconfigurational theory electronic structure.

Angle-resolved photoemission spectroscopy study on iron-based superconductors被引量：2: 《Chinese Physics B》2013年第8期109-122,共14页叶子荣张焱谢斌平封东来; supported by the National Natural Science Foundation of China;the National Basic Research Program of China(Grant Nos.2012CB921400,2011CB921802,and 2011CBA00112); Angle-resolved photoemission spectroscopy （ARPES） has played an important role in determining the band structure and the superconducting gap structure of iron-based superconductors. In this paper, from the ARPES per...; 关键词：iron-based superconductors angle-resolved photoemission spectroscopy electronic structure

First-principle study on optical properties of N-La-codoped anatase TiO: 《Chinese Physics B》2013年第5期519-522,共4页王青梁纪锋张仁辉李强戴剑锋; Project supported by the National Natural Science Foundation of China (Grant No. 50873047); The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on...; 关键词：optical property first-principle study electronic structure deformation charge density

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS: 《Transactions of Nonferrous Metals Society of China》2012年第5期1197-1202,共6页潘留仙夏庆林叶绍龙丁宁刘自然; Project (60571043) supported by the National Natural Science Foundation of China;Project (11JJ2002) supported by the Natural Science Foundation of Hunan Province, China; The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The cal...; 关键词：BiOCuS first principles electronic structures chemical bonding elastic properties

First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3: 《Chinese Journal of Chemical Physics》2011年第6期697-702,I0004,共7页罗本华王学业张瑜夏勇; The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us- ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles. The different M...; 关键词：Colossal magnetoresistance Electronic structure First principles PEROVSKITE

A first-principle study of the structural and electronic properties of amorphous Cu-Zr alloys被引量：3: 《Science China(Physics,Mechanics & Astronomy)》2011年第2期249-255,共7页TIAN Hua LIAO YunLong ZHANG Chong ZHAO JiJun WEN Bin WANG Qing DONG Chuang; supported by the National Basic Research Program of China (Grant No 2007CB613902);the National Natural Science Foundation of China (Grant Nos 50901012 and 50631010); The atomic and electronic structures of amorphous CuxZr100-x(x=36,46,50,56,64) alloys were simulated using first-principle calculations within a 400-atom supercell.The pair correlation function,coordination numbers,lo...; 关键词：bulk metallic glass local atomic structure electronic structure

First-principle study of Mg adsorption on Si(111) surfaces被引量：2: 《Chinese Physics B》2009年第1期275-281,共7页英敏菊张平杜小龙; We have carried out first-principle calculations of Mg adsorption on Si（111） surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-fa...; 关键词：electronic materials electronic structure

ELECTRONIC_STRUCTURE