![quantumwise setting deice calculation parameters quantumwise setting deice calculation parameters](https://img.yumpu.com/6706607/1/500x640/atk-tutorial-for-device-configurations-set-up-quantumwise.jpg)
This will not be covered here, but there are other tutorials on the topic. In addition to source and drain electrodes, ATK supports the inclusion of gates, for transistor simulations.It just has a finite extension in the transport direction. have a layered material with a thin embedded film acting as the scattering center, in a metal-semiconductor-metal "sandwich", or a piece of a nanotube or graphene. The "molecule" does not have to be an actual molecule, you can e.g.In fact, a device configuration is a combination of these two: two periodic parts which define the left and right electrodes (source and drain, in a transistor perspective), and a finite part (called the "molecule" here) which provides the functionality of the device, and which causes the electrons and holes traveling between the two electrodes to be scattered.
![quantumwise setting deice calculation parameters quantumwise setting deice calculation parameters](https://docs.quantumatk.com/_images/dftb_atkse_final_calculator.png)
THE FUNDAMENTAL STRUCTURE OF A DEVICE CONFIGURATION The type of atomic configuration needed for a transport calculation is fundamentally different from the other two common types of configurations used in atomic-scale simulations, viz. The first step of the tutorial is to set up the geometry.ĬHAPTER 2.
#QUANTUMWISE SETTING DEICE CALCULATION PARAMETERS HOW TO#
It is recommended to first go through the introduction tutorial for VNL, just to become familiar with the fundamental concepts and how to operate the software. A longer description of some more technical aspects of the parameters and models can be found in the ATK reference manual, To set up the structures and calculations you will use the graphical interface Virtual NanoLab (VNL). The calculations will be carried out using density-functional theory (DFT) (for the electronic structure part) in combination with non-equillibrium Green's function (NEGF) techniques (for the transport part). For more interesting physical systems, you are refered to the more comprehensive tutorials available from our website.įigure 1.1:The Li-H2-Li system to be studied in this tutorial. However, it does encapsulate many of the relevant and interesting physical effects present in more realistic systems, and these will be discussed in the tutorial. This system is selected for demonstration purposes, in order to make calculations very fast. The system you will investigate is a hydrogen molecule placed between two one-dimensional lithium wires. This tutorial introduces you to one of the most important functionalities in Atomistix ToolKit (ATK) - transport calculations.
![quantumwise setting deice calculation parameters quantumwise setting deice calculation parameters](https://slidetodoc.com/presentation_image_h2/42228964779ab5b9505348e6ca51b2dd/image-36.jpg)
25 Determining the geometry of the central region.
![quantumwise setting deice calculation parameters quantumwise setting deice calculation parameters](https://confluence.qps.nl/qinsy/files/latest/en/57220847/57221371/2/1475692840000/BHD_CompSettings_Computation_Ht.jpg)
19 Performing an I-V scan with scripting. 19 Self-consistent calculation at finite bias - a single point. 16 Several types of analysis in one script. 11 Molecular Projected Self-Consistent Hamiltonian (MPSH). 7 Setting up the parameters of the calculation. 7 Opening a device configuration in the Script Generator. Setting up a transport calculation with the Script Generator. 2 From central region to device - extracting the electrodes. 2 The fundamental structure of a device configuration. No part of this publication may be incorporated or used in other publications without prior written permission from the publisher. This publication may be freely redistributed in its full, unmodified form. ATK Tutorial for Device Configurations Set up, calculate and analyze a simple device configuration Version 2015.2ĪTK Tutorial for Device Configurations: Set up, calculate and analyze a simple device configuration Version 2015.2 Copyright © 2008–2015 QuantumWise A/S Atomistix ToolKit Copyright Notice All rights reserved.