ZGNR-DOS

[GJK]

Hi,

I used ZGNR with k points(nA,nB,nC--1,1,150) .By default we have kA,kB,kC values in DOS block as (1,1,1).

My First question is
 
1. What k points should I fix in the DOS where we have kA,kB,kC (1,1,1). Should I fix the default values (1,1,1) or the values which I mentioned in the calculator (nA,nB,nC--1,1,150).

2.My next question is for calculating Transmission path ways,Transmission eigen states and eigen values,I found Energy parameter in the blocks along with quantum number.By default energy value is 0 and quantum number empty.What values should I fix because my transmission spectrum is calculated in energy range 2 eV- -2 eV.

Waiting for your assistance.

Regards
GJK

[Anders Blom]

1. You should use the relevant amount of k-points depending on the periodicity of your structure and enough points to obtain converged results.
2. You should specify the energy and quantum number that you want to compute. If you want the transmission pathway at energy -0.5 eV, then you use this energy. This is clearly described in the tutorial on graphene (http://quantumwise.com/documents/manuals/latest/VNLTutorial/index.html/chap.gnr.html).

As for transmission eigenstates, you should first of all make sure understand what they mean, in terms of transmission eigenchannels and eigenvalues. In ATK 13.8 it's then very easy to select the correct values and plot the eigenstates, using the Transmission Analyzer. See http://quantumwise.com/documents/tutorials/latest/ATKTutorialDeviceNew/index.html/chap.zerobias.html#sect1.zerobias.convergence.