QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Khattab on March 19, 2014, 16:10

Title: I-V curve of BDT divese
Post by: Khattab on March 19, 2014, 16:10

Dear All ATK Stuff
Firstly, i am sorry >:( for my very simple question but i am still new beginner. 
I redid the calculation of transmission spectrum and I-V curve for DTB(Dithiol benzene) which calculated in the paper [ Computational Material science 27 (2003) 151-160] figure 2 and 4. when searched ATK forum i found the same question in the forum on this link http://quantumwise.com/forum/index.php?topic=1617.0
when i calculate transmission spectrum the curve i get went  i good agreement with the curve in the paper, when i tried to calculate I-V curve in the same range from 5.6 to -5.6 volt and interval is 0.1 like the paper, i set the parameters as K point (1,1,500) and number of points 113 point . i didn't get a curve but when i drop the vnl file in the result browser i get this message ( Current: 3.06014542552e-009 A)

My questions are:-
Q1:- Why i didn't get a curve??
Q2 :- IF this mean that i should calculate the current for each voltage separately, if this is true how can i do this, and how can i set the values of left electrode and right electrode  ????
note :- the attched file is the output file for I-v calculations
Kind Regards,
Sayed
 

Title: Re: I-V curve of BDT divese
Post by: kstokbro on March 19, 2014, 17:08

What version of ATK are you using?

Title: Re: I-V curve of BDT divese
Post by: Khattab on March 19, 2014, 17:19

Dear Dr kstokbro
Firstly, thank you very much for you replay, i use the version 2008.10, i know this is old version but i want to help me to calculate I-V cuve through it, if you help me i will appreciate this a lot.
Kind Regards,
Sayed