QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on November 8, 2012, 11:56
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Dear Sir,
If we want to twist / introduce ripples in a sheet of 2-D material, then how should we proceed? For nanoribbon there are some codes/ plugins available here, but how to implement a rippled graphene sheet of say 10nmx10nm?
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The plugins at http://quantumwise.com/forum/index.php?topic=1791.0 are not designed only for nanoribbons, they work fine for sheets too.
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Do these plugins treat the rippled system as a new supercell or do they just include the perturbations in the TB model ?
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The plugins are builder plugins, they change the coordinates of the atoms. Whether or not a TB model captures the effects of the rippling depends largely on the quality of the model, if it is sensitive to changes in distance (and perhaps angle) of the bonds.