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General Questions and Answers / Re: Question on Band structure and DOS of CNT
« on: July 20, 2015, 12:00 »
thank you. i got the result.
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General Questions and Answers / Re: Question on Band structure and DOS of CNT
« on: July 5, 2015, 10:41 »
thank you for your responce.
I was trying to get result as mention in the paper (URL: http://www.sciencedirect.com/science/article/pii/S0167931713000026#). But i got problem on DOS plot and confusion on band structure. The files are attached here.
result from paper: file name - paper.jpg
band-structure i get in extended huckel method: file name - cnt(6,0)_band.png
dos plot i get: file name -CNTdos.jpeg
Parameter I set for extended huckel method for simulation:
electron temperature: 600K
k point sampling: (1*1*100)
huckel basis set: cerda.carbon[graphite]
Band-structure points per segment: 30
DOS k point sampling: nA= 3, nB= 3, nC= 3
What should i do to get Dos plot as given in the paper? and to get band structure can i take one CNT unit cell in calculator?
I was trying to get result as mention in the paper (URL: http://www.sciencedirect.com/science/article/pii/S0167931713000026#). But i got problem on DOS plot and confusion on band structure. The files are attached here.
result from paper: file name - paper.jpg
band-structure i get in extended huckel method: file name - cnt(6,0)_band.png
dos plot i get: file name -CNTdos.jpeg
Parameter I set for extended huckel method for simulation:
electron temperature: 600K
k point sampling: (1*1*100)
huckel basis set: cerda.carbon[graphite]
Band-structure points per segment: 30
DOS k point sampling: nA= 3, nB= 3, nC= 3
What should i do to get Dos plot as given in the paper? and to get band structure can i take one CNT unit cell in calculator?
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General Questions and Answers / Question on Band structure and DOS of CNT
« on: July 2, 2015, 15:51 »
I am new to Quantumwise.
I want to see Band-structure of CNT, which is infinitely long. Is it possible to see this here. if yes then how to set it?
And i have some problems with DOS plot of CNT. I did not get the plot as given in a paper. Can you please explain me how to set parameter to get accurate plot of DOS ?
I want to see Band-structure of CNT, which is infinitely long. Is it possible to see this here. if yes then how to set it?
And i have some problems with DOS plot of CNT. I did not get the plot as given in a paper. Can you please explain me how to set parameter to get accurate plot of DOS ?
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