[Pw_forum] MoS2 - reproducing papers

[Ngoc Linh Nguyen]

Vit wrote:
> Dear Ngoc!
> The structure you are giving is not the same. But it's not 2H-MoS2,
> which is in paper. 2H-MoS2 looks like here
> http://www.ems.psu.edu/~ryba/coursework/492W/MoS2.jpg  you can compare
> it to mine. It's the same. I can send you cif file in case.
>   
Using Xcryden and visualizing your input file, I see that they are 
different in periodic structure.
Here, I send to you an example change, in which I reduced the cell's 
values a bit, and you can see the structure is closer to reference one 
in periodic structure.
Of course, you should recalculate the cell's parameters to get better 
configurations. Anyway, I suggest to use supercell for this kind of 
structure.

Good luck,

Linh

 


> Best regards,
> Victor Koroteev
>
> On Fri, Apr 23, 2010 at 7:23 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>   
>> Vit wrote:
>>     
>>> Dear, all!
>>> I'm trying to reproduce MoS2 band structure from [1], but it seems to
>>> be really different!
>>> I've double checked all the input, but nothing helps. Could you please
>>> point me where am I wrong?
>>> Band file, reference band structure and my computations are attached.
>>>       
>> By visualizing configuration, I find that your input file has a
>> "strange" structure of MoS2.
>> I search on google and find that the MoS2 structure is analogous
>> graphene structure,
>> see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is
>> not the same at al. It for sure induces a different band structure.
>>
>> Try checking it again .
>>
>> Good luck,
>>
>> Linh
>>     
>>> With best regards,
>>> Koroteev Victor
>>> PhD student,
>>> NIIC SB RAS
>>>
>>>
>>> --
>>>
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>> --
>> -----------------------------------------------------
>>  Nguyen Ngoc Linh, PhD Student
>>  c/o:   SISSA & CNR-INFM Democritos,
>>        via Beirut 2-4, 34014 Trieste (Italy)
>>  email: nnlinh at sissa.it
>>  phone: +39 04 03787 319
>>  skype: ngoclinh84phys
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>> "The physics is theoretical but the fun is real"
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-- 
-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"


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