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Can openMX simulate few layer graphene Date: 2016/08/30 16:32 Name: John Chen   <cychen@mail.ymlab.org> Dear OpenMX Developers, There are some graphene examples in OpenMX NEGF examples. (Lead-Chain.dat and NEGF-Graphene.dat) Are these data one layer graphene? Because there are 3 layers in .bulk.xyz file. Then, I increased the unit cell size to study distance between graphene layers, but the band structure doesn't change. So maybe that not the right way. Could someone give suggestion? Thanks

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Re: Can openMX simulate few layer graphene ( No.1 ) Date: 2016/08/30 18:15 Name: Artem Pulkin No, one of the examples is simply a 1D chain of carbon atoms. The other is graphene indeed. 'bulk.xyz' likely contains a superstructure as it is noted in the manual: http://www.openmx-square.org/openmx_man3.7/node22.html 'Could someone give suggestion?' What kind of suggestion do you need? Whatever spacing you increase it will not change the band structure because the layers are decoupled already. To have a graphite (with a wrong stacking order) you actually need to decrease the spacing instead. Artem

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