QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dong on April 14, 2009, 04:18

Title: How to deal with the strange voltage drop?
Post by: Dong on April 14, 2009, 04:18

Hi, everyone! :)
I get a strange voltage drop image (0.2V - 0.0V). There're abrupt  changes in the right electrode, but none in the left. What confuses me is that, there are more layers in the right than in the left. How to solve it? Should I add more layers in the right?
There're some files for details bellow.

Thanks!

Title: Re: How to deal with the strange voltage drop?
Post by: Nordland on April 14, 2009, 07:19

I will bet a dollar that it is due to the constraint Off. I think when calculating the voltage drop you should always use the new constraint DensityMatrix. Perform the calculation with this and your voltage drop will look correct.

Title: Re: How to deal with the strange voltage drop?
Post by: Nordland on April 14, 2009, 07:21

Oh and on a second note - there is the same number of layers in each electrode, the reason why it appears to be more in the one than the other - is due to atoms placed on the wall of the electrode cell.

Title: Re: How to deal with the strange voltage drop?
Post by: Dong on April 15, 2009, 02:52

Thank you, Nordland! :)
I calculated it again and used the new constraint DensityMatrix method. This time it looks correct.