[Pw_forum] MoS2 - reproducing papers

[Vit]

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.
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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