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Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations: 《Chinese Physics B》2018年第10期537-547,共11页Tong Zhang Hai-Qing Yin Cong Zhang Xuan-Hui Qu Qing-Jun Zheng; Project supported by the National Key Research and Development Program,China(Grant No.2016YFB0700503);the National High Technology Research and Development Program of China(Grant No.2015AA034201);the Beijing Science and Technology Plan,China(Grant No.D161100002416001);the National Natural Science Foundation of China(Grant No.51172018);the Kennametal Inc.,China; The first-principles calculations are performed to investigate the structural, mechanical property, hardness, and electronic structure of WCoB with 0, 8.33, 16.67, 25, and 33.33 at.% Mn doping content and W_2 CoB_2 wi...; 关键词：Mn doping WCoB electronic structure first-principles calculations

Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles被引量：2: 《Communications in Theoretical Physics》2011年第5期893-900,共8页赵龙芦鹏飞俞重远郭晓涛叶寒袁桂芳沈阅刘玉敏; Supported by the Fundamental Research Funds for the Central Universities under Grant Nos.BUPT2009RC0412 and 10979065;the National High Technology Research and Development Program of China under Grant No.2009AA03Z405;the National Natural Science Foundation of China under Grant Nos.60644004 and 10979065; The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional the...; 关键词：electronic structure magnetic properties optical properties Co-doped A1N first principles

Electronic structures of stacked layers quantum dots:influence of the non-perfect alignment and the applied electric field被引量：2: 《Chinese Physics B》2011年第2期448-452,共5页贾博雍俞重远刘玉敏韩利红姚文杰冯昊叶寒; supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03Z405);the National Natural Science Foundation of China (Grant Nos. 60908028 and 60971068);the Fundamental Research Funds for the Central Universities (Grant No. BUPT2009RC0411); Electronic structures of the artificial molecule comprising two truncated pyramidal quantum dots vertically coupled and embedded in the matrix are theoretically analysed via the finite element method. When the quantum...; 关键词：electronic structure quantum dot non-perfect alignment electric field

Piezoelectric effects and electronic structures of InAs/GaAs quantum dots grown along (111) and (011) directions: 《Chinese Physics B》2010年第6期482-486,共5页赵伟俞重远刘玉敏; Project supported by the National High Technology Research and Development Program of China (Grant No.2009AA03Z405);the National Natural Science Foundation of China (Grant Nos.60908028 and 60971068); Piezoelectric effects and electronic structures of InAs/GaAs quantum dots grown along （111） and （011） directions are investigated in this paper. The finite element method is used. Electronic energy levels are calc...; 关键词：quantum dot electronic structure piezoelectric effect

First-principles study of electronic and optical properties in wurtzite Zn_(1-x)Cu_xO: 《Chinese Physics B》2010年第5期427-433,共7页赵龙芦鹏飞俞重远刘玉敏王东林叶寒; Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03Z405);the National Natural Science Foundation of China (Grant Nos. 60908028 and 60971068);the Chinese Universities Scientific Fund (Grant No. BUPT2009RC0412); We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1-xCuxO. The simulations are based upon the Perdew-Burke-Ernzerhof form of generalised gradient approximation withi...; 关键词：density functional theory Cu-doped ZnO electronic structure optical properties

Electronic and optical properties of GaN/AlN quantum dots with adjacent threading dislocations: 《Chinese Physics B》2010年第4期375-380,共6页叶寒芦鹏飞俞重远姚文杰陈智辉贾博雍刘玉敏; Project supported by the National High Technology Research and Development Program of China(Grant No.2009AA03Z405);the National Natural Science Foundation of China(Grant Nos.60908028 and 60971068);the High School Innovation and Introducing Talent Project of China(Grant No.B07005);the Chinese Universities Scientific Fund(Grant No.BUPT2009RC0412); We present a theory to simulate a coherent GaN QD with an adjacent pure edge threading dislocation by using a finite element method. The piezoelectric effects and the strain modified band edges are investigated in the...; 关键词：quantum dot threading dislocation electronic structure absorption efficiency

Strain distributions and electronic structure of three-dimensional InAs/GaAs quantum rings: 《Chinese Physics B》2009年第11期4667-4675,共9页刘玉敏俞重远贾博雍徐子欢姚文杰陈智辉芦鹏飞韩利红; Project supported by the National High Technology Research and Development Program of China (Grant No 2009AA03Z405);the National Natural Science Foundation of China (Grant Nos 60908028 and 60971068);the High School Innovation and Introducing Talent Project of China (Grant No B07005); This paper presents a finite element calculation for the electronic structure and strain distribution of self-organized InAs/GaAs quantum rings. The strain distribution calculations are based on the continuum elastic ...; 关键词：quantum ring strain distribution electronic structure

The influence of strain-reducing layer on strain distribution and ground state energy levels of GaN/AlN quantum dot: 《Chinese Physics B》2009年第10期4136-4142,共7页刘玉敏俞重远任晓敏徐子欢; Project supported by the National High Technology Research and Development Program of China (Grant No 2009AA03Z405);the National Natural Science Foundation of China (Grant No 60644004);the High School Innovation and Introducing Talent Project (Grant No B07005); This article deals with the strain distributions around GaN/AlN quantum dots by using the finite element method. Special attention is paid to the influence of Al0.2Ga0.8N strain-reducing layer on strain distribution a...; 关键词：quantum dot strain distribution electronic structure

Electronic structure and magnetic properties of metastable SmCo_(7) compound被引量：1: 《Science China(Physics,Mechanics & Astronomy)》2005年第3期325-335,共11页ZHANG Changwen 1 , LI Hua 1 , DONG Jianmin 1 , WANG Yongjuan 1 , PAN Fengchun 1 , ZHANG Jian 1 , GUO Yongquan 2 & LI Wei 2 1. School of Physics and Microelectronics, Shandong University, Jinan 250100, China 2. Institute of Functional Materials, Central Iron and Steel Research Institute, Beijing 100081, China; supported by the National High Technology Research and Development Program of China(863 Program,Grant No.2002AA324050);by the Natural Science Foundation of Shandong Province(Grant Nos.Y2002D9 and Y2004A10).; The electronic density of states, spin-splittings and atomic magnetic moments of SmCo 7 compound have been studied using spin-polarized MS-Xα method. The results show that a few of electrons are transferred to Sm(5d ...; 关键词：electronic structure spin polarization atomic MAGNETIC moment exchange coupling CURIE temperature.

Effect of Interstitial Atom Nitrogen on Properties of RE_2Fe_(17) Compounds被引量：1: 《Journal of Rare Earths》2004年第3期399-402,共4页董建敏李华潘凤春孙美坤陈丽梅良模; ProjectsupportedbyNational 863ProgramonChina ( 2 0 0 2AA3 2 40 5 0 ) ;NationalEmphasesScienceFoundationofChina( 10 2 3 40 10 )andNaturalScienceFoundationofShandongProvince (Y2 0 0 2D9); The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polariz...; 关键词：electronic structure Xα method atomic magnetic moment exchange coupling rare earths

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