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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：6/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Accelerating CO2 reduction on novel double perovskite oxide with sulfur, carbon incorporation: Synergistic electronic and chemical engineering 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 446, 页码: 11
作者:  Raziq, Fazal;  Khan, Khakemin;  Ali, Sajjad;  Ali, Sharafat;  Xu, Hu;  Ali, Ijaz;  Zada, Amir;  Ismail, Pir Muhammad;  Ali, Asad;  Khan, Habib;  Wu, Xiaoqiang;  Kong, Qingquan;  Zahoor, Muhammad;  Xiao, Haiyan;  Zu, Xiaotao;  Li, Sean;  Qiao, Liang
收藏  |  浏览/下载：135/0  |  提交时间：2022/07/14
CO 2 conversion  Chemical engineering  Electronic engineering  Novel double perovskite  Density functional theory  
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：94/0  |  提交时间：2022/07/14
Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations  
Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2019, 卷号: 40, 期号: 6, 页码: 819-825
作者:  Sun, Xiaoying;  Liu, Meijun;  Huang, Yaoyao;  Li, Bo;  Zhao, Zhen
收藏  |  浏览/下载：133/0  |  提交时间：2021/02/02
Propane  Direct dehydrogenation  Platinum  Boron nitride  Single atom catalysis  Density functional theory  Electronic metel-support interaction  
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：135/0  |  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  
Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations 期刊论文
Computational Materials Science, 2013, 卷号: 67, 页码: 83-87
作者:  S. W. Fan;  J. H. Dong;  L. J. Ding;  Z. L. Wang;  K. L. Yao
收藏  |  浏览/下载：117/0  |  提交时间：2013/12/24
Half-metallicity  Density-functional Theory  Electronic Structure  Heat  Of Formation  Molecular-beam Epitaxy  Films  
Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis 期刊论文
Journal of Alloys and Compounds, 2013, 卷号: 573, 页码: 133-141
作者:  L. P. Ding;  X. Y. Kuang;  P. Shao;  M. M. Zhong
收藏  |  浏览/下载：119/0  |  提交时间：2013/12/24
Density Functional Theory  Photoelectron Spectroscopy  Fe-s Clusters  Structural And Electronic Properties  Density-functional Theory  Iron-sulfur Clusters  Photoelectron-spectroscopy  Angstrom Resolution  Correlation-energy  Transition-metals  Crystal-structure  Dft Calculations  Ferredoxin-i  Spectra  
Elastic and electronic properties of Ce2O3 from first principles 期刊论文
Journal of Alloys and Compounds, 2013, 卷号: 551, 页码: 672-676
作者:  Z. W. Niu;  Y. Cheng;  X. R. Chen;  K. Xu;  G. F. Ji
收藏  |  浏览/下载：141/0  |  提交时间：2013/12/24
Elastic Properties  Electronic Structures  Ce2o3  Density Functional  Theory  Density-functional-theory  Total-energy Calculations  Molecular-dynamics  Crystal-structure  Cerium Oxide  Plane-wave  Constants  Surfaces  Ceo2  
Determining the minimum grain size in severe plastic deformation process via first-principles calculations 期刊论文
Acta Materialia, 2012, 卷号: 60, 期号: 11, 页码: 4506-4513
作者:  S. Lu;  Q. M. Hu;  E. K. Delczeg-Czirjak;  B. Johansson;  L. Vitos
收藏  |  浏览/下载：147/0  |  提交时间：2013/02/05
Minimum Grain Size  Stacking Fault Energy  First-principles Theory  Severe Plastic Deformation  Stacking-fault Energy  Austenitic Stainless-steels  Cu-al Alloys  Electronic Topological Transitions  Channel-angular-extrusion  Metallic  Random Alloys  High-pressure Torsion  Copper-nickel-alloys  Pd-ag  Alloys  Mechanical-properties  
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 7, 页码: 3061-3072
作者:  Y. F. Li;  A. J. Mao;  Y. Li;  X. Y. Kuang
收藏  |  浏览/下载：110/0  |  提交时间：2013/02/05
Cluster  Density Functional Theory  Electronic Property  Geometric  Configuration  Relative Stability  Nanoclusters  Spectroscopy  Geometries  Oxidation  Energies  Cations  Silver  Co