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Two-dimensional CrP_(2) with high specific capacity and fast charge rate for lithium-ion battery: 《Chinese Physics B》2023年第6期489-494,共6页王晓允荆涛梁冬梅; Project supported by the National Natural Science Foundation of China(Grant No.11964006);the Science and Technology Foundation of Kaili University(Grant No.2022ZD06);the Specialized Research Fund for the Doctoral Program of Kaili University(Grant Nos.BS201601 and BS201702)。; The electrode material is regarded as one of the key factors that determine the performance of lithium-ion batteries(LIBs).However,it is still a challenge to search for an anode material with large capacity,low diffus...; 关键词：lithium-ion battery electronic structure first principles

First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material被引量：1: 《Chinese Physics B》2022年第5期677-682,共6页Bo-Shen Zhou Hao-Ran Gao Yu-Chen Liu Zi-Mu Li Yang-Yang Huang Fu-Chun Liu Xiao-Chun Wang; The 52%energy of the solar radiation is contributed by near-infrared radiation(NIR,780-2500 nm).Therefore,the material design for the energy-saving smart window,which can effectively shield NIR and has acceptable visi...; 关键词：density functional theory electronic structure near-infrared radiation shielding material

First-principles study of electronic structure and optical properties of Er:Lu_(2)O_(3)被引量：3: 《Journal of Rare Earths》2021年第4期453-459,共7页Xian Zhang Honglei Zhao Sen Gao Qingfeng Zeng; Project support by the National Natural Science Foundation of China(51372203.51332004,51571166).; In the present computational study,we found that Er:Lu_(2)O_(3)materials have promise for application in laser applications.The crystal structure and the electronic and optical properties of Er:Lu_(2)O_(3)materials we...; 关键词：Electronic structure First principles Optical property Er:Lu_(2)O_(3) Rare earths

First principles study of the electronic structure and photovoltaic properties ofβ-CuGaO2 with MBJ+U approach: 《Journal of Semiconductors》2020年第10期21-24,共4页Guoping Luo Yingmei Bian Ruifeng Wu Guoxia Lai Xiangfu Xu Weiwei Zhang Xingyuan Chen; supported by the NSFC(Grant No.11547201);Natural Science Foundation of Guangdong Province,China(Grant No.2017A030307008);Natural Science Basic Research Program of Shaanxi(Program No.2019JQ-380);Natural Science Foundation of Guangdong Petrochemical University of Technology,China(Grant No.2017rc20)。; Based on the density functional theory,the energy band and electronic structure ofβ-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U(MBJ+U)approach in this paper.The calculated results sh...; 关键词：first principles β-CuGaO2 electronic structure photovoltaic properties

First principles application for mechanical properties of Ti-doped W particles enhanced U matrix composite被引量：2: 《Rare Metals》2018年第9期815-822,共8页Jian-Bo Qi Li-Li Ru Guang-Xin Wu Jie-Yu Zhang Kuo-Chih Chou; financially supported by the National Natural Science Foundation of China(Nos.51074103 and 51104098);shanghai university scientific selection and cultivation for outstanding young teachers in special fund and Innovation Program of Shanghai University (SDCX2012011); The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti allo...; 关键词：First principles U/W interface DIFFUSE Work of adhesion Electronic structure

Structural evolutions and electronic properties of Au_nGd(n=6–15)small clusters:A first principles study: 《Chinese Physics B》2018年第8期229-234,共6页Han-Xing Zhang Chao-Hao Hu Dian-Hui Wang Yan Zhong Huai-Ying Zhou Guang-Hui Rao; Project supported by the National Basic Research Program of China(Grant No.2014CB643703);the National Natural Science Foundation of China(Grant Nos.11464008 and 51401060);the Natural Science Foundation of Guangxi Zhuang Autonomous Region,China(Grant Nos.2014GXNSFGA118001 and 2016GXNSFGA380001);the Guangxi Provincial Key Laboratory of Information Materials(Grant Nos.1210908-215-Z and 131022-Z); Structural, electronic, and magnetic properties of AunGd （n = 6-15） small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simul...; 关键词：AunGd clusters structural evolution first-principles calculations electronic structure MAGNETICPROPERTY

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

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles: 《Chinese Physics B》2017年第1期375-385,共11页A Dahani H Alamri B Merabet A Zaoui S Kacimi A Boukortt M Bejar; The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat...; 关键词：DFT＋U＋SO strongly correlated electron systems MAGNETISM rare earth gallates perovskites

Electronic structures and optical properties of Nb-doped SrTiO_3 from first principles: 《Journal of Semiconductors》2016年第7期12-16,共5页焦淑娟闫金良孙桂鹏赵银女; Project supported by the National Natural Science Foundation of China(No.10974077);the Innovation Project of Shandong Graduate Education,China(No.SDYY13093); The n-type Nb-doped SrTiO3 with different doping concentrations were studied by first principles cal- culations. The effects of Nb concentration on the formation enthalpy, electronic structure and optical property wer...; 关键词：semiconductor doping electric property optical property electronic structure

Mechanical properties of U-0.95 mass fraction of Ti alloy quenching and aging treatment:a first principles study被引量：1: 《Advances in Manufacturing》2015年第3期244-251,共8页Jian-Bo Qi Guang-Xin Wu Jie-Yu Zhang; supported by Shanghai Supercomputer Center and High Performance Computing Center,Shanghai University;supported by the National Natural Science Foundation of China(Grant Nos.51074103 and 51104098);Shanghai Scientific Selection and Cultivation for outstanding young teachers in special fund and Innovation Program of Shanghai University(Grant No.SDCX2012011); First principles plane wave pseudopotential method was executed to calculate the mechanical properties with respect to the uranium-0.95 mass fraction of titanium （U-0.95 mass fraction of Ti） alloy for quenching and ...; 关键词：U-0.95 mass fraction of Ti alloy First principles Elastic modulus - Ideal tensile strength Electronic structure Griffith ruptures energy

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