The ABINIT Users Mailing List ( CLOSED )

[Bernard Amadon <bernard.amadon@cea.fr>]

Hi,

With the last version of Abinit (5.8.2 which is a developpement version),
you can plot band structure with the fatbands representation.
You are thus able to select atoms on the surface to
see their contribution to each wavefunction corresponding to the band
structure.
see test v5/20. (and see for example PRB 78, 075125 for the use
of this functionality)

Best regards
Bernard

matthieu verstraete a e'crit :
> 1) you can compare the electron band structure to that of the bulk
> (folded back into the surface BZ)
>
> 2) you should examine the real space extent of the extra states you
> find, eg by plotting the wavefunction for the given band and kpoint
> with cut3d, xcrysden etc... In this way you can check if they really
> are localized on the surface. I have found that in many cases they are
> not. There is a surface contribution but the state extends several
> layers into the bulk, with a few exceptions.
>
> Matthieu
>
>
> On Fri, Jun 5, 2009 at 8:19 AM, Zhenhua Zeng<myid520@163.com> wrote:
>   
>> 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
>>
>> -------------------------------------------------------------
>> 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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