[QE-users] the band structure of Au(111)

[BARRETEAU Cyrille]

Hi Imane

I guess what you mean is that you see two surface states?
This is just because you have a slab with 2 surfaces hence you double the number of surface states! And since your slab is very thin the states interacts and split..
In Au(111) the Shockley states are in fact very much delocalized and you need many layers to describe them correctly..

Cyrille

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Cyrille
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De : users <users-bounces at lists.quantum-espresso.org> de la part de imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
Envoyé : vendredi 14 octobre 2022 14:29:49
À : users at lists.quantum-espresso.org
Objet : [QE-users] the band structure of Au(111)

Dear all

I would ask you when I plot the band structure of Au(111) with 7 layers to get the Shockley states and I want to add more layers But as in the graph below, I obtained the band as two separate curves instead of obtaining only one.
[au7layers.png]
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