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期刊论文 [221]
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2019 [222]
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Effects of vacancy on the electronic and optical properties of beta-Si3N4 by first-principles
期刊论文
MODERN PHYSICS LETTERS B, 2019, 卷号: 33, 期号: 36
作者:
Lu, Xuefeng
;
Luo, Jianhua
;
Yang, Panfeng
;
Ren, Junqiang
;
Guo, Xin
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2020/06/02
beta-Si3N4
first principles
vacancy
electronic structure
optical properties
First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics
期刊论文
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2019, 卷号: 526, 页码: 7
作者:
Gao, Xueyun
;
Wang, Haiyan
;
Wang, Chengmeng
;
Chen, Shuming
;
Zhao, Ming
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2021/02/02
Diopside
Rare earth
Doping
First-principles
Anisotropy
Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation
期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 12, 页码: 1511-1520
作者:
Diao, Wei
;
Ye, Li-Hua
;
Ji, Zong-Wei
;
Yang, Rui
;
Hu, Qing-Miao
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2021/02/02
Site preference
Titanium aluminides
Special quasi-random structures
First principles method
Investigations on elastic properties and electronic structures of alpha-CoSn3 doped with Ni via first-principles calculations and nano-indentation measurements
期刊论文
RESULTS IN PHYSICS, 2019, 卷号: 15
作者:
Bi, Xiaoyang
;
Hu, Xiaowu
;
Li, Qinglin
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  |  
浏览/下载:11/0
  |  
提交时间:2022/03/01
Intermetallic compound
Nano-indentation
First-principles calculations
Mechanical properties
Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 170
作者:
Lu, Xuefeng
;
Zhao, Tingting
;
Lei, Qingfeng
;
Yan, Xiaobin
;
Ren, Junqiang
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  |  
浏览/下载:15/0
  |  
提交时间:2020/06/02
3C-SiC
First principles
Co-doping
Electronic structure
Optical properties
Atomic bonding and electronic stability of the binary sigma phase
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 811, 页码: 8
作者:
Liu, Wei
;
Lu, Xiao-Gang
;
Hu, Qing-Miao
;
Wang, Hao
;
Liu, Yi
收藏
  |  
浏览/下载:53/0
  |  
提交时间:2021/02/02
sigma phase
atomic bonding
electronic stability
DOS
ELF
first-principles calculations
First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface
期刊论文
Materials Research Express, 2019, 卷号: 6, 期号: 11
作者:
Tian, Ying
;
Xue, Hongtao
;
Tang, Fuling
;
Wang, Lifu
;
Jiang, Haiyan
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  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Adsorption
Charge transfer
Electron transport properties
Electronic properties
Hall mobility
Hole mobility
Light absorption
Optical properties
Perovskite
Perovskite solar cells
Solar power generation
Stability
Charge density difference
Electron transport layers
Electronic and optical properties
Electronic characteristics
First-principles calculation
MAPbI3
Optical absorption properties
PCBM
First-principles study of hydrogen-vacancy complexes in Be12Ti
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2019, 卷号: 525, 页码: 7-13
作者:
Zhu, Xiaolu
;
Wang, Canglong
;
Meng, Zhaocang
;
Wang, Yinlong
;
Deng, Huiqiu
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  |  
浏览/下载:61/0
  |  
提交时间:2019/11/10
First-principles calculations
H atoms
Vacancy trapping
Be12Ti
Density functional theory capture of electronic structures and optical properties of vacancy doped 3C-SiC systems
期刊论文
MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 11
作者:
Lu, Xuefeng
;
Yang, Panfeng
;
Luo, Jianhua
;
Guo, Xin
;
Ren, Junqiang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2020/06/02
3C-SiC
electronic structures
optical properties
vacancy doping
first-principles simulations
First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface
期刊论文
MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 11
作者:
Tian, Ying
;
Xue, Hongtao
;
Tang, Fuling
;
Wang, Lifu
;
Jiang, Haiyan
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2020/06/02
first-principles calculation
MAPbI(3)
PCBM
electronic properties
optical absorption
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