Author Topic: Can ATK simulate the Surface system?  (Read 3677 times)

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Offline windysoul

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Can ATK simulate the Surface system?
« on: July 15, 2010, 15:55 »
If can, How to?

Offline zh

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Re: Can ATK simulate the Surface system?
« Reply #1 on: July 16, 2010, 01:48 »
Since ATK can simulate the bulk system (i.e., the periodic system), of course it can simulate the surface system in an usual way.  The surface system is simulated by a slab model that contains  several atomic layers and a vacuum layer with sufficient thickness.

Offline windysoul

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Re: Can ATK simulate the Surface system?
« Reply #2 on: July 16, 2010, 04:27 »
Thank you, zh. I want to simulate electrical transport properties of surface system,Could you tell me about the element "Poisson solver". For the surface system, How to set the Solver and Boundary condition?

Another question about the electrostatic potential, it there a element to calculate it?  'ElectrostaticDifferencePotential' can calculate the difference of two systems?