[Pw_forum] regarding supercells in graphene nanoribbons

[Giovanni Cantele]

Dear S.P.,

unfortunately providing help will be impossible if you do not try to CLEARLY explain what you want to do.

i) You did not say which orientation of the nanoribbon you are considering, maybe armchair ?
ii) you said that you first considered a width equivalent to 4 atomic lines, then 8, then you said you are not able to understand, but you did not say WHAT you are not able to understand.
iii) I would never write any code calculating conductance and any property before getting a clear understanding of the system I want to investigate. Try to start from simple things, that might help you to understand for example if you are using the correct supercell and atomic positions.

Giovanni

> On 17 Jun 2015, at 06:02, Surender Pratap <suren1986dhalaria at gmail.com> wrote:
> 
> Thanks sir,but i have written it in matlab code,and i am getting the LDOS ,conductance as well as EK diagram,there is hoppings inside supercells also sir,I can share the matlab script here if you want.
> 
> regards
> 
> 
> Surender Pratap
> Research Scholar
> Physics Department
> BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
> Mob-7891949445
> 
> <color_strip_BITS.jpg>
> Birla Institute of Technology & Science, Pilani
> Pilani 333031, Rajasthan, India
> 
> 
> On Wed, Jun 17, 2015 at 8:58 AM, Sanjeev Gupta <physics.skgupta at gmail.com <mailto:physics.skgupta at gmail.com>> wrote:
> Hi, SP
> 
> perhaps positions of atom is not correct and they repeat in second layers, but again with Giovanni reply, share your input so user look and comment correctly.
> 
> SKG
> 
> On Tue, Jun 16, 2015 at 8:16 PM, Surender Pratap <suren1986dhalaria at gmail.com <mailto:suren1986dhalaria at gmail.com>> wrote:
> Thanks a lot sir,i have taken width of the ribbon is 4,but now in my calculation it is becoming two times ,that means 8 sir,which i am not able to understand sir,why it is happening like this sir.Please help me in this matter sir.
> regards
> 
> Surender Pratap
> Research Scholar
> Physics Department
> BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
> Mob-7891949445 <tel:7891949445>
> 
> <color_strip_BITS.jpg>
> Birla Institute of Technology & Science, Pilani
> Pilani 333031, Rajasthan, India
> 
> 
> On Wed, Jun 17, 2015 at 1:59 AM, Giovanni Cantele <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> wrote:
> Dear S. P.,
> 
> 8 could be the right or the wrong Number, it depends on which are the orientation and the width of the nanoribbon. How did you choose that number? Nobody will be able to provide help if you do not provide sufficient information.
> 
> Giovanni 
> 
> Inviato da iPad
> 
> Il giorno 16/giu/2015, alle ore 14:45, Surender Pratap <suren1986dhalaria at gmail.com <mailto:suren1986dhalaria at gmail.com>> ha scritto:
> 
>> Dear all users
>> 
>> Can any body tell me please how many atoms are taken into supercells of Hamiltonian,in my calculation of graphene nanoribbons ,i am taking 8,is it right to take 8 ,how 8 are coming i am not able to understand.
>> 
>> regards
>> 
>> Surender Pratap
>> Research Scholar
>> Physics Department
>> BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
>> Mob-7891949445 <tel:7891949445>
>> 
>> <color_strip_BITS.jpg>
>> Birla Institute of Technology & Science, Pilani
>> Pilani 333031, Rajasthan, India
>> 
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> -- 
> With Best Regards,
> 
> ------------------------------------
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University 
> 1400 Townsend Drive, Houghton 
> MI 49931, USA 
> ------------------------------------
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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