ATK Tutorial for Device Configurations
Introduction
ATK Tutorial for Device Configurations
Setup, calculate and analyze a simple device configuration
Version
12.2.0
Copyright © 2008–2012 QuantumWise A/S
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Table of Contents
Introduction
Input for a transport calculation
Device Configuration
The electrodes
The central region
Summary
Setting up a transport calculation with the Script Generator
Loading a device configuration to the Script Generator
Setting up the calculation
Running the script
Visualising 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 characteristic
Setting up the calculation
Calculating the I-V curve
Performing additional analysis using scripting
Performing an I-V scan with scripting
Building and optimizing the geometry
Setting up the electrode geometry
Building an initial guess for the electrode geometry
Optimizing the electrode geometry
Determining the geometry of the central region
Building an initial guess for the central region geometry
Optimizing the central region geometry
Optimization at finite bias
Index
