QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on June 2, 2010, 09:38

Title: One question about the magnitude of the VoltageDrop in my calculation
Post by: fangyongxinxi on June 2, 2010, 09:38

Dear Sir,
I calculated the voltagedrop with ATK2008.10, and find that the magnitude seems not correct.
as the attach file1, the magnitude of the voltage drop is (-0.09--0.0019),but the voltage I applied is 1V in the left electrode, why the voltage drop is (-0.09--0.0019) in my calculation ?
The same thing happened in lih2li calculation, as the attach file 2 said.

I think this is caused by the ATK version,
some people gave some eamples about the voltage drop calculation with ATK 2010.2, as the attach file 3 said  these figures seems better.

Title: Re: One question about the magnitude of the VoltageDrop in my calculation
Post by: fangyongxinxi on June 2, 2010, 09:41

attach file 2 is not the lih2li voltage drop with ATK2008 calcution
this is the figure

Title: Re: One question about the magnitude of the VoltageDrop in my calculation
Post by: Anders Blom on June 2, 2010, 10:17

Keep in mind the units - it's in Ry, not eV! From the last plot it looks like your bias was 0.1 V, or 0.0073 Ry.

You can not judge anything from the colorbar, as this measures the max/min of all the data, not just on the edges where the bias is imposed. Your LiH2Li is excellent, much better than most!

Title: Re: One question about the magnitude of the VoltageDrop in my calculation
Post by: fangyongxinxi on June 2, 2010, 12:26

Thank you for your apply.