Energy calculation under the gate bias

[atk_user]

Dear all,

Is it possible to calculate the energy of the system (not device model) under the bias?
I means just add the metallic region above the model system (like gate) which has the large vacuum slab.
 


# Add metallic region
metallic_region_0 = BoxRegion(
    -2.0*Volt,
    xmin = 0.0*Angstrom, xmax = 2.464*Angstrom,
    ymin = 22.275134*Angstrom, ymax = 25.0*Angstrom,
    zmin = 6.38542*Angstrom, zmax = 19.641547*Angstrom,
)

metallic_regions = [metallic_region_0]
bulk_configuration.setMetallicRegions(metallic_regions)

[Anders Blom]

See http://quantumwise.com/publications/tutorials/mini-tutorials/209

[atk_user]

Thank you Dr. Anders Blom,

I have a further question for the gate voltage. If I applied the voltage to the system, what happens in the system or each atom?

I already read another post (http://quantumwise.com/forum/index.php?topic=2257.0#.U42NjxZu-8A) but I can't understand what's going on in the ATK. What's the meaning of "the newer versions of ATK the model of a gate is more realistic." ? (I'm using ATK 13.8.1 now)

Could you recommend some documents, books, or papers to study for the gate bias?


Thank you very much.

[Anders Blom]

By newer versions of ATK we mean later than 2008.

The new gates are included electrostatically, in the Poisson equation, so they are really physically present in the system and closely mimic how a real gate acts. See http://dx.doi.org/10.1103/PhysRevB.82.075420 for more details.

[atk_user]

Thank you very much for your answer. I'll read this paper first. Thank you again.