QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on January 2, 2011, 07:41

Title: one question about the electro migration.
Post by: fangyongxinxi on January 2, 2011, 07:41

Dear Sir,
I hope to do some electro migration job by ATK, I wonder my follow method is ringht or not.
The job in the following web is what we want to re-do
(  http://dx.doi.org/10.1038/nnano.2008.411  )
Our calculation plan is : set a configuration and opt this model under 0 bias. Then, scf this configuration under a certain bias, calculate the Force with “ Forces(configuration)”. So, we can get the force on each atom, and this force is correspond to the electro migration, just like the attachment file did the waterwheel. Is that right ?
Thank you.

Title: Re: one question about the electro migration.
Post by: zh on January 3, 2011, 05:28

More closely related topic can be referred to "Masaaki Araidai and Masaru Tsukada, Phys. Rev. B 80, 045417 (2009)". In this paper, the authors studied the electromigration of gold in an atomic chain using ATK. The idea and calculation procedure in this paper may clarify the things you are wondering.

Title: Re: one question about the electro migration.
Post by: fangyongxinxi on January 4, 2011, 07:30

Thanks for your repaly,
but I just want to know : the force (atk calculate) is the same as the force in my posted literature or not ?

Title: Re: one question about the electro migration.
Post by: zh on January 4, 2011, 07:47

If you read the formula for the calculation of force given in your mentioned article (eq.1) and the ones in Araidai's paper (eq.1) as well as Brandbyge's paper (i.e., PHYSICAL REVIEW B 67, 193104 (2003), eq.1), it will be obvious that the answer to your question is yes.