QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on August 22, 2015, 02:14

Title: Surface states in ATK-SE
Post by: Dhirendra on August 22, 2015, 02:14

Hi,

I am trying to use the ATK-SE to simulate the Silicon/Germanium slab with some vacuum. I am not passivating the slab so that I get surface states, this happens with DFT. But with ATK-SE I am seeing a bandgap in DOS at surface atoms. Am I missing any physical aspect there?

Title: Re: Surface states in ATK-SE
Post by: Anders Blom on August 24, 2015, 13:42

If you make a non-selfconsistent calculation there will not be any charge transfer, and thus no surface states. If you include selfconsistency then you have to add H atoms (or some other surface passivation) also for TB models.