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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  
Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane Dehydrogenation 期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2021, 页码: 5
作者:  Sun, Xiaoying;  Xue, Jiahui;  Ren, Yu;  Li, Xinyu;  Zhou, Lijing;  Li, Bo;  Zhao, Zhen
收藏  |  浏览/下载：148/0  |  提交时间：2021/03/15
Heterogeneous catalysis  Supported catalysts  Platinum  Density functional calculations  Dehydrogenation  
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