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First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70
作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
收藏  |  浏览/下载：5/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Electron emission mechanism of scandium-tungsten cathodes 期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
作者:  Cheng, Yin;  Sun, Yuan;  Zhou, Yizhou;  Wang, Shiyang;  Meng, Jie
收藏  |  浏览/下载：92/0  |  提交时间：2022/07/14
Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
收藏  |  浏览/下载：137/0  |  提交时间：2021/10/15
Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
收藏  |  浏览/下载：118/0  |  提交时间：2021/10/15
Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
A Highly Efficient Fe-N-C Electrocatalyst with Atomically Dispersed FeN4 Sites for the Oxygen Reduction Reaction 期刊论文
CHEMCATCHEM, 2021, 页码: 9
作者:  Jin, Xinxin;  Xie, Yan;  Fu, Junhong;  Zhao, Chaoyue;  Xu, Yinghao;  Lv, Yang;  Zhang, Bingsen;  Sun, Keju;  Si, Rui;  Huang, Jiahui
收藏  |  浏览/下载：134/0  |  提交时间：2021/10/15
Single atom electrocatalyst  N-doped carbon  Porous structure  Oxygen reduction reaction  Density functional theory calculations  
The surface energy and stress of metals 期刊论文
SURFACE SCIENCE, 2018, 卷号: 674, 页码: 51-68
作者:  Lee, J. -Y.;  Punkkinen, M. P. J.;  Schonecker, S.;  Nabi, Z.;  Kadas, K.;  Zolyomi, V.;  Koo, Y. M.;  Hu, Q. -M.;  Ahuja, R.;  Johansson, B.;  Kollar, J.;  Vitos, L.;  Kwon, S. K.
收藏  |  浏览/下载：104/0  |  提交时间：2021/02/02
Surface relaxation  Surface energy  Surface stress  Density-functional theory calculations  Metals  
Half-Metallicity in Co-Doped WSe2 Nanoribbons 期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
作者:  Xu, Runzhang;  Liu, Bilu;  Zou, Xiaolong;  Cheng, Hui-Ming;  Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
收藏  |  浏览/下载：117/0  |  提交时间：2018/01/10
Half-metal  Transition-metal Dichalcogenides  Doping Spintronics  Density Functional Theory Calculations  
Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces 期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 55-63
作者:  S. E. Kulkova;  A. V. Bakulin;  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：131/0  |  提交时间：2015/01/14
Adsorption  Tial Surfaces  Oxygen Diffusion  Electronic Structure  Density-functional Theory  Total-energy Calculations  Titanium-aluminum-alloys  Wave Basis-set  Oxidation Behavior  Ti-al  Initial Oxidation  Elastic-constants  1st-principles  Hydrogen  
Computational materials discovery: the case of the W-B system 期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
作者:  X. Y. Cheng;  X. Q. Chen;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：175/0  |  提交时间：2014/04/18
Computational Materials Discovery  Crystal Structure  Tungsten Borides  Phase Stabilities  Mechanical Properties  Density Functional Theory  Variable-compositional Evolutionary Search  Crystal-structure Prediction  Initio Molecular-dynamics  Total-energy  Calculations  Transition-metal Borides  Augmented-wave Method  Tungsten  Tetraboride  Mechanical-properties  Superhard Materials  Solid-solutions  Single-crystal  
The first principles studies on the reaction pathway of the oxidative dehydrogenation of ethane on the undoped and doped carbon catalyst 期刊论文
Journal of Materials Chemistry A, 2014, 卷号: 2, 期号: 15, 页码: 5287-5294
作者:  S. J. Mao;  B. Li;  D. S. Su
收藏  |  浏览/下载：113/0  |  提交时间：2014/07/03
Density-functional Theory  Vanadium-oxide Catalysts  Total-energy  Calculations  Augmented-wave Method  Selective Oxidation  Basis-set  N-butane  Nanotubes  Propane  Surface