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浏览/检索结果: 共143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提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 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：19/0  |  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  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：58/0  |  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：61/0  |  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：40/0  |  提交时间：2022/07/14 Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle 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：32/0  |  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：53/0  |  提交时间：2021/10/15 Alloys  Ab initio calculations  Electronic structure  Thermodynamic properties  Mechanical properties   Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3 期刊论文  OAI收割 JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2021, 卷号: 168, 期号: 8 作者:  Liu, Min;  Jin, Ying;  Chen, Bao;  Leygraf, Christofer;  Wang, Liping   |  收藏  |  浏览/下载：16/0  |  提交时间：2021/12/01 TOTAL-ENERGY CALCULATIONS  SCANNING KELVIN PROBE  AB-INITIO  PITTING CORROSION  ELECTRONIC-STRUCTURE  COVERED ALUMINUM  CHLORIDE  FILM  BREAKDOWN  GROWTH   Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3 期刊论文  OAI收割 JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2021, 卷号: 168, 期号: 8 作者:  Liu, Min;  Jin, Ying;  Chen, Bao;  Leygraf, Christofer;  Wang, Liping   |  收藏  |  浏览/下载：28/0  |  提交时间：2021/12/01 TOTAL-ENERGY CALCULATIONS  SCANNING KELVIN PROBE  AB-INITIO  PITTING CORROSION  ELECTRONIC-STRUCTURE  COVERED ALUMINUM  CHLORIDE  FILM  BREAKDOWN  GROWTH   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  OAI收割 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：35/0  |  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  OAI收割 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   |  收藏  |  浏览/下载：14/0  |  提交时间：2021/02/02 Uranium hydrides  Structure search  Electronic properties  Mechanical properties  First-principles calculations