[QE-users] users Digest, Vol 183, Issue 13

[imane BEZZAOUI]

 Dear Cyrille;

thank you for responding ;

Usually, when plotting the band structure, the band is as one line but
there (in my structure ) are double lines to draw one band.
I hope you understand me,

best regards,


Le dim. 16 oct. 2022 à 13:56, <users-request at lists.quantum-espresso.org> a
écrit :

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>    1. how to obtain the transition matrix elements of momentum
>       operator (jy95vowa)
>    2. Re: the band structure of Au(111) (BARRETEAU Cyrille)
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> Message: 1
> Date: Sun, 16 Oct 2022 00:41:55 +0200
> From: jy95vowa <jy95vowa at studserv.uni-leipzig.de>
> To: users at lists.quantum-espresso.org
>         <users at lists.quantum-espresso.org>
> Subject: [QE-users] how to obtain the transition matrix elements of
>         momentum        operator
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> Message: 2
> Date: Sat, 15 Oct 2022 10:44:56 +0000
> From: BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] the band structure of Au(111)
> Message-ID: <dc0155f678f44687b856918ebe0a42e5 at cea.fr>
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> 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
>
> ?==========
> Cea Saclay
> SPEC
> Gif sur Yvette France
> ============
>
> Cyrille
> ________________________________
> De : users <users-bounces at lists.quantum-espresso.org> de la part de imane
> BEZZAOUI <imane.bezzaoui at ump.ac.ma>
> Envoy? : vendredi 14 octobre 2022 14:29:49
> ? : 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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