Tutorials¶
New or Updated¶
- Training and Finetuning of MACE models
- 2D Database and potentials
- Moment Tensor Potential (MTP) Training for Crystal and Amorphous Structures
- MRAM workflow in QuantumATK: Study of STT-MRAM free layer stability
- Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
- Generating A High-k Metal Gate Stack Using the HKMG-Builder
- How to select the right calculator
- Using Thermochemistry Analyzer to Compare Chemical Reactions
- Electronic Properties of Phase Change Material Ge2Sb2Te5
- STM simulations of tunneling anisotropic magneto resistance (TAMR)
- Bulk Magnetic Anisotropy Energy
- Magnetic Anisotropy Energy of Fe-MgO-Fe MTJ structure
- Heisenberg exchange coupling of iron and cobalt
- Building an model of an epoxy thermoset material
- Analyzing the thermo-mechanical properties of a polymer material
- Generating A Moment Tensor Potential for HfO2 Using Active Learning
- Simulating Si Deposition using Silane
Semiconductors¶
- Phonon-limited mobility in graphene using the Boltzmann transport equation
- Effective mass of electrons in silicon
- Spin-orbit splitting of semiconductor band structures
- Silicon p-n junction
- Optical Properties of Silicon
- NiSi2–Si interface
- Bi2Se3 topological insulator
- Effective band structure of random alloy InGaAs
- Complex bandstructure of Si(100)
- InAs p-i-n junction
- Inelastic current in a silicon p-n junction
- Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
- Virtual Crystal Approximation for InGaAs random alloy simulations
- DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations
- Electrical characteristics of devices using the IVCharacteristics study object
- Formation energies and transition levels of charged defects
- Introduction
- Methods
- Silicon
- Germanium
- Si0.5Ge0.5
Batteries & Energy Storage¶
Complex Interfaces¶
- Building an interface between Ag(100) and Au(111)
- Advanced device relaxation - manual workflow
- Relaxation of devices using the OptimizeDeviceConfiguration study object
- Atomic-scale capacitance
- Graphene–Nickel interface
- Building a Si-Si3N4 Interface
- NiSi2–Si interface
- Determination of low strain interfaces via geometric matching
- Generating A High-k Metal Gate Stack Using the HKMG-Builder
- Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
- Modeling metal–semiconductor contacts: The Ag–Si interface
- Resistivity calculations using the MD-Landauer method
- Electron transport calculations with electron-phonon coupling included via the special thermal displacement method - STD-Landauer
1D Nanostructures¶
- Transport in graphene nanoribbons
- Transmission spectrum of a spin-polarized atomic chain
- Introduction to noncollinear spin
- Carbon Nanotube Junctions
- Capping a carbon nanotube
- Simple carbon nanotube device
- Thermoelectric effects in a CNT with isotope doping
- Graphene nanoribbon device: Electric properties
- Silicon nanowire field-effect transistor
- Exploring Graphene
- Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
2D Materials¶
Phonons & Thermal Transport¶
- Calculating and using Dynamical Matrix
- Vibrational modes and Vibration Visualizer
- Phonons, Bandstructure and Thermoelectrics
- Phonon-limited mobility in graphene using the Boltzmann transport equation
- Thermoelectric effects in a CNT with isotope doping
- Inelastic Electron Spectroscopy of an H2 molecule placed between 1D Au chains
- Using Thermochemistry Analyzer to Compare Chemical Reactions
- Interfacial thermal conductance
Molecular Dynamics¶
- How to Setup Basic Molecular Dynamics Simulations
- Simulating Thin Film Growth via Vapor Deposition
- Simulating Si Deposition using Silane
- Simulating Ion Bombardment on Graphene Sheets
- Uniaxial and Biaxial Stress in Silicon
- Adding, Combining, and Modifying Classical Potentials
- Generating Amorphous Structures
- Young’s modulus of a CNT with a defect
- Interfacial thermal conductance
- Diffusion in Liquids from Molecular Dynamics Simulations
- Simulating a creep experiment of polycrystalline copper
- Metadynamics Simulation of Cu Vacancy Diffusion on Cu(111) - Using PLUMED
- Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics
- Viscosity in liquids from molecular dynamics simulations
- Building an model of an epoxy thermoset material
- Analyzing the thermo-mechanical properties of a polymer material
- Moment Tensor Potential (MTP) Training for Crystal and Amorphous Structures
- Generating A Moment Tensor Potential for HfO2 Using Active Learning
- Training and Finetuning of MACE models
Molecular Electronics¶
Spintronics¶
- Spin Transfer Torque
- Transmission spectrum of a spin-polarized atomic chain
- Introduction to noncollinear spin
- Spin transport in magnetic tunnel junctions
- Relativistic effects in bulk gold
- Spin-orbit splitting of semiconductor band structures
- Bi2Se3 topological insulator
- Noncollinear calculations for metallic nanowires
- Electronic structure of NiO with DFT+U
- Bulk Magnetic Anisotropy Energy
- Magnetic Anisotropy Energy of Fe-MgO-Fe MTJ structure
- STM simulations of tunneling anisotropic magneto resistance (TAMR)
- Heisenberg exchange coupling of iron and cobalt
- Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
- MRAM workflow in QuantumATK: Study of STT-MRAM free layer stability
Materials, Surfaces and Chemistry¶
- Polymer Builder
- Green’s function surface calculations
- Polarization
- Vibrational modes and Vibration Visualizer
- Visualize the LUMO state of a water molecule
- How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
- Ammonia inversion reaction barrier using DFTB and NEB
- Reconstruction of the Si (100) surface - a geometry optimization study with QuantumATK
- Computing the work function of a metal surface using ghost atoms
- Tuning the work function of silver by deposition of ultrathin oxide layers
- Calculating Reaction Rates using Harmonic Transition State Theory
- Simulating Si Deposition using Silane
- Calculation of Formation Energies
- Uniaxial and Biaxial Stress in Silicon
- Elastic constants
- Young’s modulus of a CNT with a defect
- Relativistic effects in bulk gold
- Geometry optimization: CO/Pd(100)
- Modeling Vacancy Diffusion in Si0.5 Ge0.5 with AKMC
- Computing the piezoelectric tensor for AlN
- Formation energies of charged defects - manual workflow
- Boron diffusion in bulk silicon
- Adaptive Kinetic Monte Carlo Simulation of Pt Island Ripening
- Adaptive Kinetic Monte Carlo Simulation of Pt on Pt(100)
- Crystal Structure Prediction Scripter: Phases of TiO2
- Electronic structure of NiO with DFT+U
- DFT-D and basis-set superposition error
- Formation energies and transition levels of charged defects
- Using Thermochemistry Analyzer to Compare Chemical Reactions
- Electronic Properties of Phase Change Material Ge2Sb2Te5
Miscellaneous¶
- The DFTB model in ATK-SE
- Accessing QuantumATK internal variables
- Slater-Koster tight-binding models in ATK-SE
- Linear response current – how to compute it, and why it is often not a good idea
- Make Movies from QuantumATK Trajectory Files
- Converting lattices: Rhombohedral to hexagonal and back
- Reusing electrodes in device calculations
- Initialize from a converged state
- Restarting a stopped calculation
- Compute quantities from converged simulations
- POV-Ray images from QuantumATK
- Generating A High-k Metal Gate Stack Using the HKMG-Builder
- Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
- How to select the right calculator
- Transport calculations with QuantumATK
- Calculate the band structure of a crystal
- Phonons, Bandstructure and Thermoelectrics
- Introducing the QuantumATK plane-wave DFT calculator
- How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
- Carbon Nanotube Junctions
- Capping a carbon nanotube
- Simple carbon nanotube device
- Building a Si-Si3N4 Interface
- Build a graphene nanoribbon transistor
- Commensurate supercells for rotated graphene layers
- Nanosheet with a hole
- MoS2 Nanotubes
- Graphene–Nickel interface
- Stone–Wales Defects in Nanotubes
- Building a molecular junction