ATK basic tutorial

This is a general, quick introduction to basic calculations in ATK, with a focus on getting to know the graphical user interface, Virtual NanoLab (VNL). By performing some simple calculations, you will be guided through many of the important basic concepts used in ATK.

Mini-tutorials

A set of quick demonstrations of some basic features in ATK. Not as much details and hand-holding as in the other tutorials, but they offer a great way to quickly get to know some basics, and get some tips on more advanced usage.

Introduction to transport calculations with ATK

The most outstanding feature in ATK is its ability to compute the ballistic tunneling current in nanoscale device structures. This tutorial provides an introduction to transport calculations with ATK by considering a toy system (a hydrogen molecule embedded in an atomic chain of Li atoms), and presents basic concepts such as computing the transmission spectrum, I-V curve, and voltage drop, and also shows to optimize the geometry, etc.

Nanowires

This tutorial can be used to learn how to create and calculate properties of nanowires, for instance Si nanorods with H-passivation on the surface. Both DFT and semi-empirical calculations are used, not least to demonstrate how easy it is to switch between different methods in ATK.

ATK 11.8

Using DFTB in ATK + introductory tutorial on NEB

The DFTB model in ATK can be extended with parameters from dftb.org. This tutorial shows how to install these parameters, and then proceeds to use them for a simple nudged elastic bands (NEB) simulation to calculate the reaction barrier for the inversion of an ammonia molecule.

ATK 11.8

Optical properties using meta-GGA

Two really exciting new features in ATK 11.8 is meta-GGA and the possibility to calculate optical properties like the dielectric constant or the optical absorption spectrum. Combined with meta-GGA (also a new feature in 11.8) which provides very accurate band gaps for semiconductors, this means ATK can now be used to predict important properties of materials like novel high-k dielectrics. This tutorial shows a simple example on how to perform such calculations.

ATK 11.8

Implementing your own Slater-Koster tight binding models in ATK

Starting with ATK 11.8 it is possible for the user to implement his own Slater-Koster tight binding models in ATK. This tutorial demonstrates in detail how to set up two different types of basis sets: a single-orbital pi-model for carbon, and a nearest-neighbor tight-binding model for Si-H. In both cases, interesting usage examples are also provided. For instance, we compute the complex band structure of a Si-H nanowire (the same, in fact, as used in the nanowire tutorial just above).

ATK 11.8

Transport in graphene nanoribbons

This tutorial serves as an introduction to many of the basic features in ATK and VNL, by studying electronic structure and transport properties of both perfect and distorted graphene nanoribbons. So, even if you are not ultimately interested in graphene, it's a good tutorial for learning key concepts in ATK!

Analyze a molecular device configuration

This tutorial focuses on the calculation and analysis of a molecular device consisting of a di-thiol benzene (DTB) molecule in contact with two gold (111) surfaces. This classic molecular device, sometimes called the fruit fly of molecular electronics, provides an excellent introduction for users interested in using ATK to study molecular devices.

Spin-dependent Bloch states in graphene nanoribbons

Depending on the edge shape, graphene nanoribbons have metallic or semiconducting characteristics, but spin also plays an important role. We will use the capabilities of ATK to study the spin-dependent band structure of a zigzag ribbon. By plotting conduction and valence band Bloch states, we will see how the two spin-components are localized on opposite sides of the ribbon. We will also consider the spin polarization of the electron density.

Electronic structure of NiO with LDA+U

By tuning the empirical Hubbard parameter U, one can obtain the correct band gap for semiconductors even with LDA or GGA. This tutorial shows how to approach this type of calculations by taking NiO as an example, and at the same time it also introduces the density of states (DOS) functionality in ATK.

Benzene single electron transistor

Insipred by K. Kaasbjerg and K. Flensberg, Nano Letters, 8, 3809 (2008), this rather advanced tutorial presents in detail how ATK can be used to investigate weakly coupled single electron transistor devices, where the transport mechanism is sequential tunneling (Coulomb blockade), rather than ballistic tunneling. Specifically, the fully self-consistent charge stability diagram is computed (picture left), using the electrostatic gate capability in ATK.

Fe/MgO/Fe magnetic tunneling junction

ATK is an ideal tool for studying TMR and other properties of magnetic tunnel junctions (MTJ) such as the famous Fe/MgO/Fe system, studied intensively both experimentally and theoretically. This tutorial introduces a custom builder for MTJs, discusses basic concepts such as how to optimize the geometry of the central region, and goes on to compute both the parallel and anti-parallel zero-bias conductance and TMR.

Exploring graphene with ATK

This advanced tutorial goes deeper into the the Python scripting language in ATK, and shows how scripting, in combination with the functionality in the graphical user interface, can be used to set up advanced structures such as twisted graphene ribbons. The tutorial presents how users themselves can construct Custom Builders in VNL, a form of graphical plug-ins that make it easy to define and manipulate parameterized geometries.

Graphene junction device - a nanoscale transistor

This extensive tutorial presents how the semi-empirical method in ATK can be used to investigate a nanoscale transistor. The structure is a graphene junction, inspired by Q. Yan et al., Nano Letters 7, 1469 (2007). We study the current as a function of the electrode bias, the gate potential, and even the (electron) temperature.

Introduction to GPAW in VNL

A brief tutorial which presents how to do some simple calculations using GPAW from within VNL.

NOTE: This tutorials is outdated as of ATK 11.8. An updated version will be provided soon. Some useful additional information is available on our User Forum.

Upgrade guide

Primarily intended for experienced users of ATK 2008.10 and earlier versions, this upgrade guide contains important details about the two-probe model, and other useful information regarding ATK 11.2 (and 10.8). It also includes two mini-tutorials for quickly getting to know the new graphical user interface.

Parallel guide

Running ATK in parallel can provide a substantial performance benefit. In fact, you don't even need a cluster to take advantage of parallelism, since ATK also uses OpenMP to speed up the calculations on multicore machines! This guide will explain how to run ATK in parallel, which parts of the calculations that are parallelized, and many other useful details. It also discusses various strategies for balancing the number of nodes and cores, and even provides some example PBS scripts.

ATK Tutorial

What Everyone Should Know About ATK 2008.10

The title says it all - this is a very fundamental (albeit not basic) presentation of all the important details that you should know about ATK. Part 1 is related to the geometry setup and the self-consistent calculation, while Part 2 deals with transmission analysis. The focus is naturally on two-probe systems, but important points for bulk and molecular calculations are also presented.

Download Part 1 (PDF)

Download Part 2 (PDF)

Electron transport through monovalent atomic wires

How to compute the conductance of metallic atomic wires, complete with analysis of the transmission spectrum and k-point resolved transmisson coefficients. Inspired by Y. J. Lee et al., PRB 69, 125409 (2004).

Download tutorial (PDF)

GoldMonowires_Scripts.zip