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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：8/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文
APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11
作者:  Guan, Yue;  Li, Xiaodan;  Hu, Qingmiao;  Zhao, Dandan;  Zhang, Lin
收藏  |  浏览/下载：124/0  |  提交时间：2022/09/16
First principle calculations  2D materials  Heterojunction  Electronic structure  Electric field  Photovoltaic applications  
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems 期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
作者:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui;  Wei, Yan;  Zhang, Aimin;  Chen, Li;  Liu, Peitao;  Chen, Xing-Qiu
收藏  |  浏览/下载：158/0  |  提交时间：2022/09/16
First-principles calculations  Variable-composition evolutionary structure search  Pd-Nb binary system  Intermetallics  Electronic structures  Elastic properties  
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：96/0  |  提交时间：2022/07/14
Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations  
Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys 期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 卷号: 154, 页码: 9
作者:  Xue, Hongtao;  Lei, Chao;  Tang, Fuling;  Li, Xiuyan;  Luo, Yaqiao;  Ren, Junqiang;  Lu, Xuefeng
收藏  |  浏览/下载：125/0  |  提交时间：2021/10/15
Alloys  Ab initio calculations  Electronic structure  Thermodynamic properties  Mechanical properties  
AN AB INITIO INVESTIGATION OF THE EFFECT OF Co, Ru, W, Ta ON THE STABILITY AND ELECTRONIC PROPERTIES OF Ni-BASE SINGLE CRYSTAL SUPERALLOYS 期刊论文
DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 2020, 卷号: 15, 期号: 4, 页码: 1215-1226
作者:  Liu, J.;  Du, X.;  Li, J.
收藏  |  浏览/下载：139/0  |  提交时间：2021/03/15
Site occupancy  Ab initio calculations  Ni-based single crystal superalloys  Electronic structure  
First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures 期刊论文
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 2020, 卷号: 30, 期号: 2, 页码: 251-259
作者:  Liu, Min;  Shi, Yongpeng;  Liu, Mingfeng;  Li, Dianzhong;  Mo, Wenlin;  Fa, Tao;  Bai, Bin;  Wang, Xiaolin;  Chen, Xingqiu
收藏  |  浏览/下载：153/0  |  提交时间：2021/02/02
Uranium hydrides  Structure search  Electronic properties  Mechanical properties  First-principles calculations  
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods 期刊论文
ELSEVIER SCIENCE SA, 2017, 卷号: 726, 页码: 173-178
作者:  Ma, Huannan;  Mi, Guofa;  Cheng, Xiyue;  Liu, Chen;  Li, Dianzhong;  Li, Yiyi;  Xu, Lei;  Chen, Xing-Qiu;  Xu, L (reprint author), Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454000, Peoples R China.;  Chen, XQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci SYNL, IMR, Shenyang 110016, Liaoning, Peoples R China.;  Cheng, XY (reprint author), Chinese Acad Sci, Fujian Inst Res Struct Matter FJIRSM, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
收藏  |  浏览/下载：234/0  |  提交时间：2018/01/10
Layered Rare Earth Borocarbide  Electronic Structure  Ideal Strength  First-principle Calculations  
QPHT-graphene: A new two-dimensional metallic carbon allotrope 期刊论文
ELSEVIER SCIENCE BV, 2017, 卷号: 381, 期号: 34, 页码: 2845-2849
作者:  Wang, Xiao;  Rong, Ju;  Song, Yumin;  Yu, Xiaohua;  Zhan, Zhaolin;  Deng, Jiushuai;  Yu, XH (reprint author), Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China.
收藏  |  浏览/下载：129/0  |  提交时间：2018/01/10
Two-dimensional Carbon Allotrope  First-principles Calculations  Elastic Properties  Electronic Structure  
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：147/0  |  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