<div dir="ltr"><div> Dear Cyrille;<br></div><div><br></div><div>thank you for responding ;<br></div><div><br></div>Usually, when plotting the band structure, the band is as one line but there (in my structure ) are double lines to draw one band.<br><div>I hope you understand me,<br></div><div><br></div><div>best regards,</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le dim. 16 oct. 2022 à 13:56, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
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1. how to obtain the transition matrix elements of momentum<br>
operator (jy95vowa)<br>
2. Re: the band structure of Au(111) (BARRETEAU Cyrille)<br>
<br>
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Message: 1<br>
Date: Sun, 16 Oct 2022 00:41:55 +0200<br>
From: jy95vowa <<a href="mailto:jy95vowa@studserv.uni-leipzig.de" target="_blank">jy95vowa@studserv.uni-leipzig.de</a>><br>
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Subject: [QE-users] how to obtain the transition matrix elements of<br>
momentum operator<br>
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Message: 2<br>
Date: Sat, 15 Oct 2022 10:44:56 +0000<br>
From: BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>><br>
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Subject: Re: [QE-users] the band structure of Au(111)<br>
Message-ID: <<a href="mailto:dc0155f678f44687b856918ebe0a42e5@cea.fr" target="_blank">dc0155f678f44687b856918ebe0a42e5@cea.fr</a>><br>
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Hi Imane<br>
<br>
I guess what you mean is that you see two surface states?<br>
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..<br>
In Au(111) the Shockley states are in fact very much delocalized and you need many layers to describe them correctly..<br>
<br>
Cyrille<br>
<br>
?==========<br>
Cea Saclay<br>
SPEC<br>
Gif sur Yvette France<br>
============<br>
<br>
Cyrille<br>
________________________________<br>
De : users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> de la part de imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
Envoy? : vendredi 14 octobre 2022 14:29:49<br>
? : <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Objet : [QE-users] the band structure of Au(111)<br>
<br>
Dear all<br>
<br>
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.<br>
[au7layers.png]<br>
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