Hi

I do not get what you really want to know. Sancho-Rubio is a scheme to calculate scf in calculation and hardly related to defects in GNRs.

please be more clear. anyhow, defects in GNRs are related to number and stability of atoms that are remove or remain, stone-walls can happen too without change in number of atoms compare with pristine one.

masoud

 Dear Masoud Thanks for yuor reply what i  mean is that i am using SR method in my prog to calculate SCF and i want to add defects in my system so how i can those defects since i have seen in some papers that when we'll add defects in system ,it will affect LDOS as well as conductance's curve,so please let me know that how  i am supposed to add these defects in the system.

regards

The defect is change your Hamiltonian matrix which affect on scf and another stuff.... The first step is how did you define your Hamiltonian, as far as i know SR can apply on tight binding, Extended huckle. Slater Koster, DFT and even GW. Which one are you using?

masoud

Thnaks Masoud ,

I am constructing my Hamiltonian with TBH approach ,then determined LDOS as well as Conductance curves.

regards

Ok now you need to figure out somehow the effect of defect on the TB hamiltonian. Well ofcourse the term are set to zero for omitted atom but there is a little change in the (gamma0, or maybe you know it as t0) of TB. I don't know if there is any published research on that. but you can figure it out comparing with DFT or GW results.

how do you plan to find that new gamma0 for atoms near vacancy?

masoud

Ok sir ,Thanks but this Bias windows ,how to figure it out Transmission spectrum at different voltages,i am stuck there still,can you give me small example,so that i can visualise it through graphs,in case of gamma which is broadening matrices,it will be change in self energy matrices as well as i understand.

thanks