The ABINIT Users Mailing List ( CLOSED )

["Zhenhua Zeng" <myid520@163.com>]

Hi,

Building a surface (slab), and calculating it with abinit (or any DFT code),
then surface states is there. You just need plot band to show them.

There are surface state for Cu(111), Ag(111) and Au(111) etc surface,
You can find related paper from web of science easily.

Best Wishes                      
Zhenhua Zeng

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From：Anglade Pierre-Matthieu
sent:：2009-06-05 14:08:38
To：forum@abinit.org
Subject：Re: [abinit-forum] Surface states calculation by abinit?

>
>Hi,
>
>I guess the straight forward way to compute surface states is to
>figure out the geometric configuration, put the atoms by hand and then
>to relax your atomic positions.
>
>regards
>
>PMA
>
>2009/6/1 Flamingo Chu <zhuxg02@hotmail.com>:
>> Dear all,
>>        I want to calculate the surface states of some materials.
>> I know how to do bulk band structure calculation.I can
>> construct a slab model to simulate the surface, but I have no
>> idea how to calculate the surface states. Is there any manual on
>> surface states calculation using abinit or some standard procedure
>>  to do this?
>>        All of your kind suggestion will be greatly appreciated.
>>        Best regards.
>>
>> Flamingo Chu
>>
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>
>
>
>-- 
>Pierre-Matthieu Anglade
>
>.
S
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