Graphene

Queries about input and output files, running specific calculations, etc.


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lalitha
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Graphene

#1 Post by lalitha » Fri Apr 26, 2013 6:54 am

Im working in Monolayer graphene.

In graphene supercell, two sheets are separated by 15 ang. Is it correct using two sheets in a unit cell, or need to build single sheet in a unitcell. And, My band structure for the graphene supercell doesnot give as reported.

For that what shall i do?

Thank You
Last edited by lalitha on Fri Apr 26, 2013 6:54 am, edited 1 time in total.
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Graphene

#2 Post by admin » Fri Apr 26, 2013 11:50 am

Each of the two sheets separated by 15A behaves as a single sheet. It is therefore enough to work with just a single sheet. The band-structure of a supercell is not identical with that of the irreducible cell because of the band folding.
Last edited by admin on Fri Apr 26, 2013 11:50 am, edited 1 time in total.
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lalitha
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Graphene

#3 Post by lalitha » Mon Apr 29, 2013 11:35 am

Thank You very much sir
Last edited by lalitha on Mon Apr 29, 2013 11:35 am, edited 1 time in total.
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