QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sarvesh Agarwal on July 27, 2012, 11:34

Title: Vacuum potential??
Post by: Sarvesh Agarwal on July 27, 2012, 11:34

Hi,
   Can anyone let me know about the steps involved in calculating vacuum potential using ATK.

Title: Re: Vacuum potential??
Post by: Anders Blom on July 27, 2012, 12:11

Do you mean work function?

Title: Re: Vacuum potential??
Post by: Sarvesh Agarwal on July 27, 2012, 13:59

Yes you can think it like that, but not exactly. Work function is defined for a single material itself. Here I want to plot graph between Vaccum potential VS distance between the contact formed by any two materials, e.g metal-semiconductor contact. Basically it will give idea about the band diagram formed between the contacts caused by Fermi level alignment.
Any idea??Cause I have seen this in a Journal paper bt din't understand how to calculate it.

Title: Re: Vacuum potential??
Post by: zh on August 2, 2012, 13:56

A vacuum region should be included in your atomic model for the calculations of vacuum potential. In such case, the vacuum potential can be obtained by plotting the planar average of the electrostatic potential.

If you can post the source of the journal paper mentioned by you, it will be better. 

Title: Re: Vacuum potential??
Post by: Anders Blom on August 2, 2012, 14:10

Or are you more thinking about something like this: http://quantumwise.com/forum/index.php?topic=1279.0?