QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bubble on February 26, 2024, 08:53

Title: questions about surface green's function(SGF)
Post by: bubble on February 26, 2024, 08:53

Hi,  I intend to invesigate a system (i.e.  a 2D material on the metal substrate) using SGF. The version of QATK used here is the newest, and for this system the metal substrate is set to half-infinite according to SGF (in other words, I intend to place the 2D material  on one surface of the metal substrate, while the other "surface" of the metal substrate being set to has the periodic boundry condition).

Now I have several questions about SGF. 

1. SGF method can be used to this "2D material + metal substrate" system?

2.  SGF method can be used to optimize the structure of this system ?

3. SGF method can be used to calculate the electronic structure of this system? (e.g. energy band, DOS etal.)

4. The charge transfer between the 2D material and the metal substrate can be calculated using SGF?

Thank you for your reply!

Title: Re: questions about surface green's function(SGF)
Post by: bubble on March 24, 2024, 05:46

Any suggestion?thank you！

Title: Re: questions about surface green's function(SGF)
Post by: Anders Blom on March 26, 2024, 23:39

All doable, yes