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Physical properties and radiation tolerance of high-entropy pyrochlores Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and individual pyrochlores Gd2X2O7 (X=Ti, Zr, Sn, Hf) from first principles calculations
期刊论文
SCRIPTA MATERIALIA, 2022, 卷号: 220, 页码: 114898
作者:
Liu, Chenguang
;
Peng Q(彭庆)
;
Shi, Tan
;
Gao, Fei
;
Li, Yuhong
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2022/10/23
First principles
High entropy pyrochlore
Radiation tolerance
Physical properties
Unveiling passivation roles of PEA(+) in CsPbI2Br surface
期刊论文
CHEMICAL PHYSICS, 2022, 卷号: 562
作者:
Hu, Wei
;
Si, Fengjuan
;
Yang, Yutong
;
Xue, Hongtao
;
Li, Wensheng
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  |  
浏览/下载:23/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 34, 页码: 20400-20408
作者:
Tang, Shuai
;
Li, Lin-xian
;
Peng, Qing
;
Yan, Hai-le
;
Cai, Ming-hui
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  |  
浏览/下载:41/0
  |  
提交时间:2022/09/16
Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases
期刊论文
Materials Science in Semiconductor Processing, 2022, 卷号: 138
作者:
Jiang, Lili
;
Chen, Zhaoyu
;
Cui, Qi
;
Xu, Su
;
Hou, Xingang
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  |  
浏览/下载:23/0
  |  
提交时间:2022/02/17
Carbon dioxide
Charge transfer
Density functional theory
Density of gases
Gas adsorption
Gases
Graphene
Adsorbing materials
Adsorption energies
Adsorption properties
Charge-density analysis
Density-functional-theory
First principle calculations
Industrial production
Partial density of state
Ti doped
Ti-doped graphene
First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface
期刊论文
SOLID STATE IONICS, 2021, 卷号: 373
作者:
Zhao, Qing-Shan
;
Xue, Hong-Tao
;
Tang, Fu-Ling
;
Wei, Cheng-Dong
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  |  
浏览/下载:22/0
  |  
提交时间:2021/12/17
Li1/2La1/2TiO3/Li2S interface
First-principles calculations
Electronic structure
Understanding charge storage in Nb2CTx MXene as an anode material for lithium ion batteries
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 页码: 11
作者:
Cheng, Renfei
;
Hu, Tao
;
Wang, Zuohua
;
Yang, Jinxing
;
Dai, Ruqiao
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  |  
浏览/下载:35/0
  |  
提交时间:2021/11/22
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
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  |  
浏览/下载:53/0
  |  
提交时间:2021/10/15
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2021/03/29
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
Passivation of PEA+to MAPbI3(110) surface states by first-principles calculations
期刊论文
Chinese Physics B, 2021, 卷号: 30, 期号: 4
作者:
Hu, Wei
;
Tian, Ying
;
Xue, Hong-Tao
;
Li, Wen-Sheng
;
Tang, Fu-Ling
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2021/06/03
Electronic properties
Electronic states
Energy gap
Passivation
Surface defects
Surface states
Continuous degradations
Electronic state density
First-principles calculation
Interfacial charge
Lattice structures
Photo-voltaic efficiency
Photosensitive surfaces
Spatial charge distribution
Passivation of PEA(+) to MAPbI(3) (110) surface states by first-principles calculations*
期刊论文
CHINESE PHYSICS B, 2021, 卷号: 30, 期号: 4
作者:
Hu, Wei
;
Tian, Ying
;
Xue, Hong-Tao
;
Li, Wen-Sheng
;
Tang, Fu-Ling
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2021/06/03
first-principles calculations
surface states
passivation
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