QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ramkrishna on August 28, 2012, 08:37
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Dear Sir,
Is it possible to include ripple effects on 2D materials and their transport properties?
Regards
Ramkrishna
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You can study any atomic system you want, you just have to set up the geometry accordingly.
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Dear Sir,
Yes, I can understand :) but my question was, how can I make a rippled geometry in ATK (like http://prb.aps.org/abstract/PRB/v83/i12/e125422 , http://prb.aps.org/abstract/PRB/v83/i16/e165434 , http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JAPIAU000104000011113536000001&idtype=cvips&doi=10.1063/1.3032895&prog=normal)?
Regards
Ramkrishna
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Yes, it's certainly possible, you just need to apply a periodic transformation to the coordinates in the Builder "Coordinate Tools>Transform by Expression". Or, you can install the attached prototype plugin, it will do it for you a little bit easier. However, I think it's important to realize that the structure in the referenced article is large (20,000 atoms) and also is obtained as a result of (not as input to) a calculation, viz. an MD simulation. Which, of course, you could carry out in ATK using the Brenner potential, which certainly should be able to handle 20,000 atoms.
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you can install the attached prototype plugin
. But can't understand which plugin is this, and also could not find any attached file here.
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Classic mistake - forgetting the attachment. Let me double-check a few things to make sure the plugin works properly, and then I will attach it later today!
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See http://quantumwise.com/forum/index.php?topic=1791 8)