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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 study of structural, electronic and magnetic properties of SnGe_n^((0, ±1)) (n = 1–17) clusters被引量：1: 《Journal of Semiconductors》2018年第4期1-13,共13页Soumaia Djaadi Kamal Eddine Aiadi Sofiane Mahtout; The structures, relative stability and magnetic properties of pure Gen＋l, neutral cationic and anionic Sn- Gen （n = 1-17） clusters have been investigated by using the first principles density functional theory impl...; 关键词：DFT calculations Sn-Ge clusters structural properties electronic properties magnetic properties

The electronic and magnetic properties of wurtzite Mn：CdS, Cr：CdS and Mn：Cr：CdS： first principles calculations被引量：4: 《Journal of Semiconductors》2017年第7期36-43,共8页Azeem Nabi Zarmeena Akhtar Tahir Iqbal Atif Ali Muhammad Arshad Javid; In this article, density functional theory（DFT） based on generalized gradient approximation（GGA）and GGACU, U is Hubbard term, is used to study the electronic properties of CdS doped with different dopants（Cr, Mn...; 关键词：wurtzite first principles density functional theory

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

The optical–electrical properties of doped β-FeSi_2: 《Journal of Semiconductors》2013年第10期19-25,共7页闫万珺张春红张忠政谢泉郭本华周士芸; supported by the National Natural Science Foundation of China(No.61264004);the Natural Science Foundation of Guizhou Province,China(Nos.[2009]2055,[2010]2001);the Research Foundation of Education Bureau of Guizhou Province,China(No.[2011]278);the Key Laboratory of Function Material and Resource Chemistry of Education Bureau of Guizhou Province,China;the Engineering Center of Aviation Electronic Electrical of Education Bureau of Guizhou Province,China; By using the pseudo-potential plane-wave method of first principles based on the density function theory, the geometrical, electronic structures and optical properties of FeSil.875M0.125 （M = B, N, A1, P） were calcu...; 关键词：doped β-FeSi2 geometrical structure electronic structures optical properties first principles

First principles study on the surface- and orientation-dependent electronic structure of a WO_3 nanowire: 《Journal of Semiconductors》2013年第6期5-10,共6页秦玉香化得燕李晓; supported by the National Natural Science Foundation of China(No.61274074);the Tianjin Natural Science Foundation (No.11JCZDJC 15300); The effects of the surface and orientation of a WOnanowire on the electronic structure are investigated by using first principles calculation based on density functional theory(DFT).The surface of the WO3 nanowire was...; 关键词：WO_3 nanowire density functional theory electronic band structure density of states

The conductive path in HfO_2:first principles study被引量：3: 《Journal of Semiconductors》2012年第7期7-10,共4页周茂秀赵强张伟刘琦代月花; supported by the National Youth Science Foundation,China(No.61006064); The conductive path formed by the interstitial Ag or substitutional Ag in Hf02 was investigated by using the Vienna ab initio simulation package based on the DFT theory. The calculated results indicated that the order...; 关键词：resistance switching mechanism DFT conductive path lattice orientation

First principles study of the Be-C co-doped MgB_2 system: 《Journal of Semiconductors》2009年第11期1-5,共5页苏希玉支晓芬侯芹英程伟刘佳雪; Project supported by the National Natural Science Foundation of China (No.10775088);the Key Program of Theoretical Physics of Shandong Province; We study the Be-C doped MgB2 system by the first principles method based on density functional theory. The compensation effect between electron type doping and hole type doping is shown in the total density of states ...; 关键词：electronic structure optical properties MGB2

Influence of Be-Doping on Electronic Structure and Optical Properties of ZnO被引量：1: 《Journal of Semiconductors》2008年第12期2316-2321,共6页郑勇平陈志高卢宇吴青云翁臻臻黄志高; supported by the National Natural Science Foundation of China(No.60676055);the State Key Development Programfor Basic Research of China(No.2005CB623605);the Fund of National Engineering Research Center for Optoelectronic Crystalline Materials(No.2005DC105003);the Natural Science Foundation of Fujian Province(No.E0320002)~~; The electronic structure and optical properties of Zn1-x BexO alloys were studied using first principle calculation based on density functional theory （DTF）. The results indicate that the band gap of Zn1-x BexO allo...; 关键词：ZNO BE electronic structure optical properties first principles

First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO_3被引量：1: 《Journal of Semiconductors》2006年第9期1537-1542,共6页贠江妮张志勇邓周虎张富春; The electronic structure,including band structure,density of states （DOS）, and partial density of states of SrTi1-xSbxO3 with x = 0,0. 125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-so...; 关键词：first principles SRTIO3 Sb-doping electronic structure transparent films

FIRST_PRINCIPLES