ATK Tutorial for Device Configurations
Introduction
ATK Tutorial for Device Configurations
Set up, calculate and analyze a simple device configuration
Version
12.8
Copyright © 2008–2012 QuantumWise A/S
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Table of Contents
Introduction
Geometry for transport calculations
The fundamental structure of a device configuration
From central region to device - extracting the electrodes
Defining the central region
Extracting the electrodes and forming the device configuration
Notes on the device configuration geometry
Summary
Setting up a transport calculation with the Script Generator
Opening a device configuration in the Script Generator
Setting up the parameters of the calculation
Running the script
Visualizing the results
Further analysis of the results
Device density of states
Molecular Projected Self-Consistent Hamiltonian (MPSH)
Transmission eigenchannels
Several types of analysis in one script
I-V curve
Self-consistent calculation at finite bias - a single point
Setting up the calculator
Calculating the I-V curve
Visualizing the voltage drop
Performing an I-V scan with scripting
Building and optimizing the geometry
Electrode geometry
Initial guess for the electrode geometry
Optimizing the electrode geometry
Determining the geometry of the central region
Initial guess for the central region geometry
Optimizing the central region geometry
Optimization at finite bias
