Effect of oxygen on single-wall silicon carbide nanotubes studied by first-principles calculations

2009 ◽  
Vol 80 (7) ◽  
Author(s):  
Á. Szabó ◽  
A. Gali
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
First Principles Calculations ◽  
Silicon Carbide Nanotubes ◽  
Effect Of Oxygen

A study of the size-dependent elastic properties of silicon carbide nanotubes: First-principles calculations

2012 ◽  
Vol 376 (19) ◽  
pp. 1631-1635 ◽  
Author(s):  
Anghui Zhang ◽  
Xiao Gu ◽  
Feng Liu ◽  
Yiqun Xie ◽  
Xiang Ye ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Size Dependent ◽  
Silicon Carbide Nanotubes

scholarly journals Reveal the fast and charge-insensitive lattice diffusion of silver in cubic silicon carbide via first-principles calculations

2019 ◽  
Vol 170 ◽  
pp. 109190 ◽  
Author(s):  
Qing Peng ◽  
Nanjun Chen ◽  
Zhijie Jiao ◽  
Isabella J. van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Lattice Diffusion ◽  
First Principles Calculations ◽  
Cubic Silicon Carbide

Cycloaddition reactions on epitaxial graphene

2019 ◽  
Vol 43 (28) ◽  
pp. 11251-11257 ◽  
Author(s):  
Pablo A. Denis ◽  
C. Pereyra Huelmo ◽  
Federico Iribarne
Keyword(s):  
Silicon Carbide ◽  
Buffer Layer ◽  
First Principles ◽  
Epitaxial Graphene ◽  
Cycloaddition Reactions ◽  
First Principles Calculations

By means of first principles calculations we studied the occurrence of cycloaddition reactions on the buffer layer of silicon carbide. Interestingly, the presence of the substrate favors the 1,3 cycloaddition instead of the [2+2] or [4+2] ones.

The influence of palladium impurities on vacancy diffusion in cubic silicon carbide

2010 ◽  
Vol 1264 ◽  
Author(s):  
Guido Roma
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Kinetic Properties ◽  
Vacancy Diffusion ◽  
First Principles Calculations ◽  
Low Concentrations ◽  
Diffusion Mechanisms ◽  
Cubic Silicon Carbide ◽  
As Solubility ◽  
Correlation Factors

AbstractThe basic properties of palladium impurities in silicon carbide, such as solubility or diffusion mechanisms, are far from being well understood. In a recent paper I presented a systematic study of stability and kinetic properties of Pd in cubic silicon carbide using first principles calculations. In this paper I focus on the effect of the presence of palladium in silicon carbide, even in very low concentrations, on the kinetic properties of carbon vacancies. I apply a odel of Pd diffusion through a vacancy mechanism on the carbon sublattice and extract the correlation factors leading to an enhancement of vacancy migration, due to the coupling of iffusion fluxes between vacancies and palladium impurities.

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

2016 ◽  
Vol 120 (23) ◽  
pp. 233105 ◽  
Author(s):  
Faisal Mehmood ◽  
Ruth Pachter ◽  
Neil R. Murphy ◽  
Walter E. Johnson ◽  
Chintalapalle V. Ramana
Keyword(s):  
Optical Properties ◽  
Tungsten Oxide ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Effect Of Oxygen

scholarly journals Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36034-36037 ◽  
Author(s):  
K. Shitara ◽  
A. Kuwabara ◽  
C. A. J. Fisher ◽  
T. Ogawa ◽  
T. Asano ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Electronic Structures ◽  
Noble Metals ◽  
Yttria Stabilized Zirconia ◽  
First Principles Calculations ◽  
Stabilized Zirconia ◽  
Bader Analysis ◽  
Effect Of Oxygen

We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

2011 ◽  
Vol 679-680 ◽  
pp. 516-519 ◽  
Author(s):  
Marton Vörös ◽  
Peter Deák ◽  
Thomas Frauenheim ◽  
Adam Gali
Keyword(s):  
Silicon Carbide ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
First Principles Calculations ◽  
Hydrogenated Silicon ◽  
Reconstructed Surface ◽  
Dependent Density

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

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