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Impact of bimetallic synergies on Mo-doping NiFeOOH:Insights into enhanced OER activity and reconstructed electronic structure: 《Frontiers in Energy》2024年第6期850-862,共13页Jingkuo Qu Yuchen Dong Tuo Zhang Chang Zhao Liting Wei Xiangjiu Guan; supported by the National Natural Science Foundation of China(Grant No.52376209);China Postdoctoral Science Foundation(Grant Nos.2020M673386 and 2020T130503);China Fundamental Research Funds for the Central Universities.; NiFe(oxy)hydroxide(NiFeOOH)is recognized as a highly active non-precious metal catalyst in alkaline water electrolysis due to its exceptional catalytic properties.In this work,high valence molybdenum(Mo)is introduced ...; 关键词：Mo doping NiFe(oxy)hydroxide(NiFeOOH) bimetallic synergies oxygen evolution reaction(OER) electronic structure

Electronic Structure Investigation of 12442 Iron-Based Superconductors Based on Block-Layer Model: 《材料科学与工程（中英文B版）》2024年第1期21-26,共6页Jianan Bian Xinyuan Jiang Yuchen Zou Yiming Yu; Superconducting transition temperature(Tc),as a crucial parameter,exploring its relationship with various macroscopic and microscopic factors helps to understand the mechanism of high-temperature superconductivity fro...; 关键词：Block-layer structural mode iron-based superconductor combinative energy superconducting transition temperature

Study of the Electronic Structure and Optical Properties of Rare Earth Luminescent Materials: 《Journal of Materials Science and Chemical Engineering》2023年第10期8-18,共11页Chengxi Zhang; Rare earth luminescent materials have attracted significant attention due to their wide-ranging applications in the field of optoelectronics. This study aims to delve into the electronic structure and optical properti...; 关键词：Rare Earth Luminescent Materials Electronic Structure Optical Properties Luminescence Mechanism Prospects for Applications

Electron doping induced stable ferromagnetism in two-dimensional GdI_(3)monolayer被引量：2: 《Frontiers of physics》2023年第4期209-216,共8页Rong Guo Yilv Guo Yehui Zhang Xiaoshu Gong Tingbo Zhang Xing Yu Shijun Yuan Jinlan Wang; supported by the National Key Research and Development Program of China(No.2022YFB3807203);the National Natural Science Foundation of China(Nos.22033002 and 21973011).; As a two-dimensional material with a hollow hexatomic ring structure,Néel-type anti-ferromagnetic(AFM)GdI_(3)can be used as a theoretical model to study the effect of electron doping.Based on first-principles calcula...; 关键词：two-dimensional materials electronic structure MAGNETISM

Novel two-dimensional PdSe phase:A puckered material with excellent electronic and optical properties被引量：1: 《Frontiers of physics》2022年第5期65-73,共9页Mingyun Huang Xingxing Jiang Yueshao Zheng Zhengwei Xu Xiong-Xiong Xue Keqiu Chen Yexin Feng; This work was supported by the National Natural Science Foundation of China with Grant Nos.11604092,11634001,12104385;the National Basic Research Programs of China under Grant No.2016YFA0300900;The computational resources were provided by the computation platform of National Super-Computer Center in Changsha,China.; By combining structural search and first-principles calculations,we predict a new stable twodimensional PdSe monolayer,and systematically investigate its structural,electronic and optical properties.The calculated for...; 关键词：first-principles calculation two-dimensional(2D) electronic structure structural search PdSe

Electronic structure of the rare-earth superstoichiometric dihydride GdH_(2.25)被引量：2: 《Rare Metals》2022年第8期2794-2799,共6页Zahia Ayat Aomar Boukraa Abdelouahab Ouahab Bahmed Daoudi; financially supported by the Algerian Ministry of Higher Education; With the WIEN2 k simulation code,ab initio calculations of electronic structure and of equilibrium properties for the superstoichiometric rare-earth dihydride GdH_(2.25)using the full-potential linearized augmented pl...; 关键词：Rare-earth dihydrides GdH_(2.25) Density functional theory Ab initio calculations WIEN2k

Configuration Interaction of Electronic Structure and Spectroscopy of AlH and Its Cation: 《Chinese Physics Letters》2021年第4期40-45,共6页Shu-Tao Zhao Jun Li Rui Li Shuang Yin Hui-Jie Guo; the National Natural Science Foundation of China(Grant No.11604052);the Fundamental Research Funds in Heilongjiang Province Universities,China(Grant No.135109223);the Natural Science Research Project of the Education Department of Anhui Province,China(Grant No.KJ2020A0544);the Anhui Provincial Natural Science Foundation,China(Grant No.1908085ME150);the Excellent Youth Talent Project of the Education Department of Anhui Province,China(Grant No.gxyq ZD2019046);the key Program of Excellent Youth Talent Project of Fuyang Normal University,China(Grant No.rcxm201801)。; We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S s...; 关键词：method. VIBRATIONAL DIPOLE

Probing the Electronic Structure of the CoB16- Drum Complex: Unusual Oxidation State of Co-1被引量：1: 《Chinese Journal of Chemical Physics》2019年第2期241-247,I0003,共8页Wan-Lu Li Wan-Lu Lia Zhi-Yu Jiang Wei-Jia Chen Han-Shi Hu Lai-Sheng Wang Jun Li; supported by the National Natural Science Foundation of China (No.21590792, No.91426302, and No.21433005);supported by the U.S. National Science Foundation (CHE-1763380); Since the discovery of the first drum-like CoB16- complex, metal-doped drum-like boron nanotubular structures have been investigated with various metal dopants and different tubular size, forming a new class of novel ...; 关键词：Photoelectron spectroscopy Metal-boron clusters Ab initio calculations Chemical bonding

First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 （M = Cr, Mn, Fe, Co, or Ni）被引量：1: 《Frontiers of physics》2018年第5期119-125,共7页Xin-Long Dong Kun-Hua Zhang Ming-Xiang Xu; This work was supported by the National Natural Science Foundation of China （Grant No. 11747124）.; We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO3 doped with a transition metal（TM）, namely, Cr, Mn, Fe, Co, or Ni. The calcul...; 关键词：first-principles calculations SRTIO3 electronic structure FERROMAGNETISM

Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3被引量：1: 《Frontiers of physics》2018年第4期167-174,共8页Qi Pei Xiao-Cha Wang Ji-Jun ZOU Wen-Bo Mi; This work was supported by the National Natural Science Foundation of China （Grant Nos. 51671142, U1632152, and 51661145026） and the Key Project of Natural Sci- ence Foundation of Tianjin City （Grant No. 16JCZDJC37300）.; The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated sys- tematically via first-principles calculations. It is found that the magnetic ground state of monolayer MnPSe3 can be...; 关键词：two-dimensional semiconductor MnPSe3 strain engineering electronic structure magnetic coupling

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