scholarly journals Improving the Quantum Capacitance of Graphene-Based Supercapacitors by the Doping and Co-Doping: First-Principles Calculations

ACS Omega ◽  
2019 ◽  
Vol 4 (8) ◽  
pp. 13209-13217 ◽  
Author(s):  
Qiang Xu ◽  
Guangmin Yang ◽  
Xiaofeng Fan ◽  
Weitao Zheng
Keyword(s):  
First Principles ◽  
Quantum Capacitance ◽  
First Principles Calculations ◽  
Co Doping

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

Effect of Co doping on martensitic transformation and magnetic properties of Ni50Mn35.4In14.6 alloy by first-principles calculations

2019 ◽  
Vol 804 ◽  
pp. 111-118 ◽  
Author(s):  
Xinzeng Liang ◽  
Jing Bai ◽  
Jinlong Wang ◽  
Shaofeng Shi ◽  
Haile Yan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Martensitic Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doping

Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr2O3

2016 ◽  
Vol 30 (14) ◽  
pp. 1650219
Author(s):  
Soraya Jácome ◽  
Arvids Stashans
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Text Type ◽  
Co Doping ◽  
The Density Functional Theory

Study of corundum-type chromium oxide ([Formula: see text]-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity–impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The [Formula: see text]-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data.

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23110-23116 ◽  
Author(s):  
Gaili Sun ◽  
Yuanyuan Li ◽  
Xinxin Zhao ◽  
Jianbao Wu ◽  
Lili Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping ◽  
Co Doped

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

Effect of B and O doping on the electronic structure and quantum capacitance of carbon nitride monolayers using first-principles calculations

2021 ◽  
Vol 129 (17) ◽  
pp. 174301
Author(s):  
Xiaojie Chen ◽  
Wenxian Xu ◽  
Jiaming Jin ◽  
Peixian Wang ◽  
Bin Song ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Carbon Nitride ◽  
Quantum Capacitance ◽  
First Principles Calculations

Quantum Capacitance of Silicene-Based Electrodes from First-Principles Calculations

2018 ◽  
Vol 122 (4) ◽  
pp. 1903-1912 ◽  
Author(s):  
G. M. Yang ◽  
Q. Xu ◽  
Xiaofeng Fan ◽  
W. T. Zheng
Keyword(s):  
First Principles ◽  
Quantum Capacitance ◽  
First Principles Calculations

Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-Principles Calculations and EXAFS

2011 ◽  
Vol 485 ◽  
pp. 23-26 ◽  
Author(s):  
Atsushi Honda ◽  
Shin'ichi Higai ◽  
Takafumi Okamoto ◽  
Noriyuki Inoue ◽  
Yasuhiro Motoyoshi ◽  
...  
Keyword(s):  
Rare Earth ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Alkaline Earth ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
Co Doping ◽  
Structural Environment ◽  
Experimental Approaches ◽  
X Ray Absorption

We performed first-principles calculations to examine the interaction among rare-earth (RE), alkaline-earth (AE) elements and oxygen vacancy (VO) in BaTiO3, in order to clarify the combined effects of VO trapping by two different elements. It was found that there is a synergistic effect of VO trapping by RE at Ba site and AE at Ti site, so that the co-doping is effective to improve insulating reliability of BaTiO3. We also verified that the local atomic structures around dopants obtained by calculations well agree with that obtained experimentally by extended X-ray absorption fine structure (EXAFS) analyses. The present work is the first one to clarify the structural environment around dopants including VO by both theoretical and experimental approaches.

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