QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: davalenciah on July 26, 2011, 18:02

Title: setMetallicRegions
Post by: davalenciah on July 26, 2011, 18:02

Hello  ;)

I would like create a gate voltage that include central and electrodes regions

I used something like this but it didn't work  ???

Can anyone help me. Thanks

# Gate at the central region
metallic_region_0 = BoxRegion(
    0.5*Volt,
    xmin = 0*Angstrom, xmax = 20.0*Angstrom,
    ymin = 13.28380098*Angstrom, ymax = 13.78380098*Angstrom,
    zmin = 0.0*Angstrom, zmax = 40.9120017*Angstrom
)
metallic_regions0 = [metallic_region_0]
central_region.setMetallicRegions(metallic_regions0)


# gate at left electrode
metallic_region_1 = BoxRegion(
    0.5*Volt,
    xmin = 0*Angstrom, xmax = 20.0*Angstrom,
    ymin = 13.28380098*Angstrom, ymax = 13.78380098*Angstrom,
    zmin = -8.18240034*Angstrom, zmax = 0.0*Angstrom
)

metallic_regions1 = [metallic_region_1]
left_electrode.setMetallicRegions(metallic_regions1)


device_configuration = DeviceConfiguration(
    central_region,
    [left_electrode, right_electrode]
    )

Title: Re: setMetallicRegions
Post by: kstokbro on July 27, 2011, 10:47

Anyhow it is possible to set a metallic region for an electrode, however, it should be inside the electrode.

In your case the metallic region is -8.18240034 to 0, it must be 0 to 8.18240034.

Just as the atomic positions are translated when the electrode is attached to the central region, the same will be true for the electrode region.