Questions tagged [graphene]

The properties of graphene and their modelling.

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DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?

The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh ...
uhoh's user avatar
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3 votes
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Where can I read about Valleytronics?

Where can I read about Valleytronics? Are there any good books or review papers or influential papers on this topic? The question was also posted at the Physics site.
Rich Hard Fine Man's user avatar
3 votes
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The electrode down-folding region is 0 in the device region

When I run transiesta calculation, the scf converges, and the tbtrans output shows the following error, ...
A H's user avatar
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transiesta convergence for defective graphene

I have a defective graphene system - 94 atoms (32 in both electrodes and 30 in scattering). The transiesta run is just not converging. I get this message: ...
MANOJ N MATTUR's user avatar
2 votes
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Request for Transiesta - Tbtrans error: "The electrode down-folding region is 0 in the device region"

When I run transiesta calculation, the scf converges, and the tbtrans output shows the following error, ...
A H's user avatar
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2 votes
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Transiesta SCF not converged

I have encountered a convergence problem in my structure device in Transiesta calculation, the calculation doesn't converge. Recently I try to decrease the mixing weight parameter to 0.00001. For some ...
A H's user avatar
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1 vote
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Transiesta convergence issue

I have a graphene system (94 atoms - defective graphene) I was able to converge both right and left electrode runs in just 8 iterations. But the scattering run (transiesta) is not converging even ...
MANOJ N MATTUR's user avatar