QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: MrJo on July 23, 2020, 13:38

Title: Setting the electronic temperature
Post by: MrJo on July 23, 2020, 13:38

Dear community,

I am currently dealing with the case study "Modeling metal-semiconductor contacts: the Ag-SI interface". I am using QuantumATK 2019 Q-2019.12. On the website, where the case study is presented, it is said that when using QuantumATK 2017.2 or higher, I would have to explicitly set the electronic temperature to T = 300 K. However, the problem is that I do not know where to set this temperature. I have read in other forum discussions that the broadening in the numerical accuracy parameters of the calculator does not refer to the real temperature of the device, but that it is regarded more as a convergence assistance parameter. I also tried setting this parameter to 300 K, but still I do not get at all similar results to the ones presented on the website.

Probably, this is a very simple question, but can anyone please help me, where I can set this "electronic temperature", as it is called in the case study?

Thanks in advance!

Title: Re: Setting the electronic temperature
Post by: Petr Khomyakov on July 23, 2020, 18:26

In the Calculator, search for Numerical Accuracy -> Broadening. You should then set Broadening to 300 K. This is the electronic temperature mentioned in the tutorial.

Title: Re: Setting the electronic temperature
Post by: MrJo on July 27, 2020, 10:39

Dear Petr,

Thank you very much for your reply!