云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>

Constructing a novel Ag nanowire@CeVO_(4) heterostructure photocatalyst for promoting charge separation and sunlight driven photodegradation of organic pollutants被引量：1: 《Chinese Chemical Letters》2022年第3期1283-1287,共5页Yan Song Ran Wang Xiuyuan Li Baiqi Shao Hongpeng You Chaozheng He; financially supported by the National Natural Science Foundation of China (Nos. 21701166, 51472236, 21603109);the National Basic Research Program of China (973 Program,No. 2014CB643803);the Fund for Creative Research Groups (No.21521092);Key Program of the Frontier Science of the Chinese Academy of Sciences (No. YZDY-SSW-JSC018);the Henan Joint Fund of the National Natural Science Foundation of China (No.U1404216)。; Exploiting efficient and recyclable photocatalysts is a vital matter for environmental purification. Herein, cerium vanadate (CeVO_(4)) sub-microspheres and silver nanowire (AgNW)@CeVO_(4) with core-shell architecture...; 关键词：Cerium vanadate PHOTOCATALYST HETEROJUNCTION Degradation mechanism FIRST-PRINCIPLES

Understanding the Temperature Dependence of the Seebeck Coefﬁcient from First-Principles Band Structure Calculations for Organic Thermoelectric Materials被引量：1: 《CCS Chemistry》2021年第10期1477-1483,共7页Ran Liu Yufei Ge Dong Wang Zhigang Shuai; supported by the National Natural Science Foundation of China through the project“Science Center for Luminescence from Molecular Aggregates”(SCELMA;grant no.201788102);the Ministry of Science and Technology of China through the National Key R&D Plan(grant no.2017YFA0204501).; The Seebeck effect measures the electric potential built up in materials under a temperature gradient.For organic thermoelectric materials,the Seebeck coefficient shows more complicated temperature dependence than con...; 关键词：org anic thermoelectric materials See-beck coefficient band structure calculation ambi-polar t he rmoe lectric trans port Boltzmann tr ansport equation

Water on surfaces from first-principles molecular dynamics: 《Chinese Physics B》2020年第11期37-43,共7页Peiwei You Jiyu Xu Cui Zhang Sheng Meng; Project supported by the National Key Basic Research Program of China(Grant Nos.2016YFA0300902 and 2015CB921001),the National Natural Science Foundation of China(Grant Nos.11974400,91850120,and 11774396);Strategic Priority Research Program B of the Chinese Academy of Sciences(Grant No.XDB070301).; Water is ubiquitous and so is its presence in the proximity of surfaces.To determine and control the properties of interfacial water molecules at nanoscale is essential for its successful applications in environmental...; 关键词：first-principles molecular dynamics water at surfaces reaction mechanism

Segregation behavior and embrittling effect of lanthanide La, Ce, Pr,and Nd at Σ3(111) tilt symmetric grain boundary in α-Fe: 《Chinese Physics B》2019年第12期298-302,共5页Jinli Cao Wen Yang Xinfu He; Project supported by the National Natural Science Foundation of China(Grant No.U1867217);the National Science and Technology Major Project of the Ministry of Science and Technology of China(Grant No.2019ZX06004009);the China National Nuclear Corporation Centralized Research and Development Project(Grant No.FY18000120); The migration of lanthanide fission products to cladding materials is recognized as one of the key causes of fuel–cladding chemical interaction(FCCI) in metallic fuels during operation. We have performed first-princi...; 关键词：FIRST-PRINCIPLES fuel–cladding chemical interaction(FCCI) fission products grain boundary segregation

Modulation of magnetic and electrical properties of bilayer graphene quantum dots using rotational stacking faults被引量：2: 《Chinese Physics B》2019年第7期504-510,共7页Hong-Ping Yang Wen-Juan Yuan Jun Luo Jing Zhu; Project supported by the National Natural Science Foundation of China(Grant Nos.11374174,51390471,51527803,and 51701143);the National Basic Research Program of China(Grant No.2015CB654902);the National Key Research and Development Program of China(Grant No.2016YFB0700402);the Foundation for the Author of National Excellent Doctoral Dissertation,China(Grant No.201141);the Tianjin Municipal Education Commission,China;the Tianjin Municipal Science and Technology Commission,China;the Fundamental Research Fund of Tianjin University of Technology; Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively...; 关键词：BILAYER graphene quantum DOTS ROTATIONAL STACKING FAULTS FIRST-PRINCIPLES calculation

Prediction of high-mobility two-dimensional electron gas at KTaO_3-based heterointerfaces: 《Chinese Physics B》2019年第4期310-316,共7页Fu-Ning Wang Ji-Chao Li Yi Li Xin-Miao Zhang Xue-Jin Wang Yu-Fei Chen Jian Liu Chun-Lei Wang Ming-Lei Zhao Liang-Mo Mei; Project supported by the National Basic Research Program of China(Grant No.2013CB632506);the National Natural Science Foundation of China(Grant Nos.11374186,51231007,and 51202132); First-principles calculations are performed to explore the possibility of generating the two-dimensional electron gas(2 DEG) at the interface between LaGaO_3/KTaO_3 and NdGaO_3/KTaO_3(001) heterostructures. Two differ...; 关键词：2DEG FIRST-PRINCIPLES CALCULATION INTERFACE

A theoretical study of step edge geometry on sapphire(0001) and its effect on ZnO nucleation: 《Frontiers of physics》2019年第2期105-112,共8页Ping Yang Li-Xin Zhang; the National Natural Science Foundation of China under Grant Nos. 11274179 and 11574157;the National 973 Projects of China under Grant No. 2012CB921900.; Step-edge-induced nucleation plays a key role in controlling the growth of novel nanostructures and low-dimensional mat erials. However, it is difficult to experimentally determine the step edge structures of complex ...; 关键词：stepped SAPPHIRE surface FIRST-PRINCIPLES EXCESS charge step-edge-induced NUCLEATION

Li adsorption on monolayer and bilayer MoS_2 as an ideal substrate for hydrogen storage: 《Chinese Physics B》2018年第6期320-328,共9页Cheng Zhang Shaolong Tang Mingsen Deng Youwei Du; supported by the National Key Basic Research Program of China(Grant No.2012CB932304);the National Natural Science Foundation of China(Grant No.21763007);the Innovation Team Foundation of the Education Department of Guizhou Province,China(Grant No.[2014]35);the Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province,China(Grant No.[2016]002); Based on the first-principles plane wave calculations, we show that Li adsorbed on monolayer and bilayer MoS2 forming a uniform and stable coverage can serve as a high-capacity hydrogen storage medium, and Li-coated M...; 关键词：MoS2 Li anchoring hydrogen storage FIRST-PRINCIPLES

First-principles investigations of proton generation inα-quartz: 《Chinese Physics B》2018年第3期368-375,共8页Yunliang Yue Yu Song Xu Zuo; Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105);CAEP Microsystem and THz Science and Technology Foundation,China(Grant No.CAEPMT201501);the National Natural Science Foundation China(Grant No.NSFC 11404300);the National Basic Research Program of China(Grant No.2011CB606405); Proton plays a key role in the interface-trap formation that is one of the primary reliability concerns, thus learning how it behaves is key to understand the radiation response of microelectronic devices. The first-p...; 关键词：first-principles calculation interface trap PROTON silicon dioxide

First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements被引量：2: 《Journal of Wuhan University of Technology(Materials Science)》2018年第1期198-203,共6页杨晓敏赵宇宏 HOU Hua ZHENG Shuhua HAN Peide; Funded by the National Natural Science Foundation of China(Nos.51574206,51204147 and 51274175);International Cooperation Project Supported by Ministry of Science and Technology of China(No.2014DFA50320);International Cooperation Project Supported by Shanxi Province(Nos.2013081017,2012081013); First-principles calculations have been carried out to investigate the effects of alloying elements（Zn, Li, Y and Sc） on the electronic structure, elastic and thermal properties of Mg solid solution. The calculated ...; 关键词：magnesium alloys electronic structure elastic properties thermal properties FIRST-PRINCIPLES

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