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浏览/检索结果: 共246条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序作者升序作者降序 First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文  OAI收割 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：27/0  |  提交时间：2024/01/08 First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons   Structural and electronic properties of Ta2O5 with one formula unit 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230 作者:  Tong, Yangwu;  Tang, Huimin;  Yang, Yong   |  收藏  |  浏览/下载：28/0  |  提交时间：2023/11/17 Ta2O5  Structure Search  Elementary Building Block  DFT Calculations   Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260 作者:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Zhou, Yuwei;  Wen, Xiaodong   |  收藏  |  浏览/下载：19/0  |  提交时间：2023/07/17 Crystal structure prediction  First -principles calculations  Mg-Bi-Sb alloy  Active learning strategy  Unitcell modeling   Suadimins D-J, Monoterpenoid Indole-Quinoline and Bisindole Alkaloids from Melodinus suaveolens 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMISTRY, 2023, 页码: 2296-2304 作者:  Gao, Xin-Hua;  Wu, Pei-Qian;  Fan, Yao-Yue;  Zhou, Bin;  Yue, Jian-Min   |  收藏  |  浏览/下载：30/0  |  提交时间：2023/10/17 Melodinus suaveolens  Alkaloids  Dimerization  Structure elucidation  ECD calculations  Cytotoxic activity   Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文  OAI收割 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：60/0  |  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  OAI收割 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   |  收藏  |  浏览/下载：69/0  |  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  OAI收割 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：45/0  |  提交时间：2022/07/14 Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations   Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2022, 卷号: 891 作者:  Kostenko, Maxim G.;  Li, Jingyu;  Zeng, Zhi;  Zhang, Yongsheng;  Sharf, Sergey V.   |  收藏  |  浏览/下载：141/0  |  提交时间：2021/11/15 Hafnium carbide  Nonstoichiometry  Vacancies  Ordering  Crystal structure prediction  Superstructures  Mechanical properties  First-principles calculations   A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17 作者:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui   |  收藏  |  浏览/下载：37/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method   Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys 期刊论文  OAI收割 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   |  收藏  |  浏览/下载：60/0  |  提交时间：2021/10/15 Alloys  Ab initio calculations  Electronic structure  Thermodynamic properties  Mechanical properties