Vibrational properties of tetrahedral amorphous carbon from first principles

1999 ◽  
Vol 75 (5) ◽  
pp. 644-646 ◽  
Author(s):  
Francesco Mauri ◽  
Andrea Dal Corso
Keyword(s):  
Amorphous Carbon ◽  
First Principles ◽  
Vibrational Properties ◽  
Tetrahedral Amorphous Carbon

First-principles calculation of vibrational Raman spectra of tetrahedral amorphous carbon

2008 ◽  
Vol 403 (19-20) ◽  
pp. 3559-3562 ◽  
Author(s):  
Li Niu ◽  
Jiaqi Zhu ◽  
Wei Gao ◽  
Aiping Liu ◽  
Xiao Han ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Amorphous Carbon ◽  
First Principles ◽  
First Principles Calculation ◽  
Tetrahedral Amorphous Carbon

Raman spectra of nitrogen-doped tetrahedral amorphous carbon from first principles

2009 ◽  
Vol 54 (23) ◽  
pp. 4376-4380 ◽  
Author(s):  
Li Niu ◽  
JiaQi Zhu ◽  
Wei Gao ◽  
Xiao Han ◽  
ShanYi Du
Keyword(s):  
Raman Spectra ◽  
Amorphous Carbon ◽  
First Principles ◽  
Nitrogen Doped ◽  
Tetrahedral Amorphous Carbon

scholarly journals First principles studies of nitrogen doped tetrahedral amorphous carbon

2011 ◽  
Vol 60 (2) ◽  
pp. 027104
Author(s):  
Ma Guo-Jia ◽  
Zhu Jia-Qi ◽  
Gong Shui-Li ◽  
Gao Wei
Keyword(s):  
Amorphous Carbon ◽  
First Principles ◽  
Nitrogen Doped ◽  
Tetrahedral Amorphous Carbon

Chemical analysis and vibrational properties of boronated tetrahedral amorphous carbon films

2007 ◽  
Vol 16 (9) ◽  
pp. 1739-1745 ◽  
Author(s):  
Manlin Tan ◽  
Jiaqi Zhu ◽  
Jiecai Han ◽  
Wei Gao ◽  
Li Niu ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Amorphous Carbon ◽  
Carbon Films ◽  
Vibrational Properties ◽  
Amorphous Carbon Films ◽  
Tetrahedral Amorphous Carbon

Molecular Dynamics Studies of Diamondlike Amorphous Carbon

1994 ◽  
Vol 336 ◽  
Author(s):  
P. A. Fedders ◽  
D. A. Drabold
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
First Principles ◽  
Structural Models ◽  
Theoretical Work ◽  
Vibrational Properties ◽  
Defect States ◽  
Amorphous Network ◽  
Molecular Dynamics Methods ◽  
Compare And Contrast

ABSTRACTFirst principles molecular dynamics methods are used to construct supercells for diamondlike Amorphous carbon, to study its properties, and to compare and contrast it with a-Si. As with recent lab fabricated material, these supercells contain no hydrogen. Several structural models are introduced and the topological, electronic, and vibrational properties are discussed. In particular, in spite of the presence of 3-fold coordinated sites and no hydrogenation, we have obtained a supercell sample that has a gap of about 2.5 eV containing no defect states. To our knowledge, ours is the only theoretical work that agrees with recent experiments in this respect. We explore the nature of defects in the Amorphous network and, in particular, the atomistic origin of the clean gap in unhydrogenated C but not in unhydrogenated Si.

First-principles studies of the vibrational properties of amorphous carbon nitrides

2013 ◽  
Vol 22 (1) ◽  
pp. 017101 ◽  
Author(s):  
Li Niu ◽  
Xuan-Zhang Wang ◽  
Jia-Qi Zhu ◽  
Wei Gao
Keyword(s):  
Amorphous Carbon ◽  
First Principles ◽  
Vibrational Properties ◽  
Carbon Nitrides
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