Complete list¶
Dynamics
- Simulating a creep experiment of polycrystalline copper
- Simulating Thin Film Growth via Vapor Deposition
- Simulating Si Deposition using Silane
- Diffusion in Liquids from Molecular Dynamics Simulations
- Geometry optimization: CO/Pd(100)
- Interfacial thermal conductance
- Simulating Ion Bombardment on Graphene Sheets
- How to Setup Basic Molecular Dynamics Simulations
- Metadynamics Simulation of Cu Vacancy Diffusion on Cu(111) - Using PLUMED
- How to Train a Moment Tensor Potential in QuantumATK
- Generating A Moment Tensor Potential for HfO2 Using Active Learning
- Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics
- Phonons, Bandstructure and Thermoelectrics
- Vibrational modes and Vibration Visualizer
- Viscosity in liquids from molecular dynamics simulations
- Young’s modulus of a CNT with a defect
Materials and chemistry
- Modeling Vacancy Diffusion in Si0.5 Ge0.5 with AKMC
- Adaptive Kinetic Monte Carlo Simulation of Pt Island Ripening
- Adaptive Kinetic Monte Carlo Simulation of Pt on Pt(100)
- Generating Amorphous Structures
- Boron diffusion in bulk silicon
- Formation energies of charged defects - manual workflow
- Formation energies and transition levels of charged defects
- Crystal Structure Prediction Scripter: Phases of TiO2
- DFT-D and basis-set superposition error
- Elastic constants
- Calculation of Formation Energies
- Green’s function surface calculations
- Relativistic effects in bulk gold
- Electronic Properties of Phase Change Material Ge2Sb2Te5
- Heisenberg exchange coupling of iron and cobalt
- Li-air battery interface
- Li-ion diffusion in LiFePO4 for battery applications
- Bulk Magnetic Anisotropy Energy
- Magnetic Anisotropy Energy of Fe-MgO-Fe MTJ structure
- Ammonia inversion reaction barrier using DFTB and NEB
- Calculating Reaction Rates using Harmonic Transition State Theory
- How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
- Opening a band gap in silicene and bilayer graphene with an electric field
- Computing the piezoelectric tensor for AlN
- Reconstruction of the Si (100) surface - a geometry optimization study with QuantumATK
- STM simulations of tunneling anisotropic magneto resistance (TAMR)
- Using Thermochemistry Analyzer to Compare Chemical Reactions
- Visualize the LUMO state of a water molecule
- Computing the work function of a metal surface using ghost atoms
- Tuning the work function of silver by deposition of ultrathin oxide layers
Nanoscale devices and interfaces
- Building an interface between Ag(100) and Au(111)
- Transport calculations with QuantumATK
- Atomic-scale capacitance
- Building molecule–surface systems: Benzene on Au(111)
- Capping a carbon nanotube
- Carbon Nanotube Junctions
- Advanced device relaxation - manual workflow
- Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
- Spin transport in magnetic tunnel junctions
- Graphene nanoribbon device: Electric properties
- Graphene–Nickel interface
- Generating A High-k Metal Gate Stack Using the HKMG-Builder
- Meta-GGA and 2D confined InAs
- InAs p-i-n junction
- Inelastic current in a silicon p-n junction
- Inelastic Electron Spectroscopy of an H2 molecule placed between 1D Au chains
- Determination of low strain interfaces via geometric matching
- Electrical characteristics of devices using the IVCharacteristics study object
- Generating A Magnetoresistive RAM (MRAM) Stack using the MRAM-Builder
- NiSi2–Si interface
- Noncollinear calculations for metallic nanowires
- Introduction to noncollinear spin
- Relaxation of devices using the OptimizeDeviceConfiguration study object
- Photocurrent in a silicon p-n junction
- Silicon nanowire field-effect transistor
- Silicon p-n junction
- Building a Si-Si3N4 Interface
- Spin-dependent Bloch states in graphene nanoribbons
- Thermoelectric effects in a CNT with isotope doping
- Transmission spectrum of a spin-polarized atomic chain
- Transmission spectrum of perfect sheets of graphene and MoS2
- Transport in graphene nanoribbons
QuantumATK
- Adding, Combining, and Modifying Classical Potentials
- Compute quantities from converged simulations
- The DFTB model in ATK-SE
- Initialize from a converged state
- Linear response current – how to compute it, and why it is often not a good idea
- Accessing QuantumATK internal variables
- Make Movies from QuantumATK Trajectory Files
- Electronic structure of NiO with DFT+U
- Introducing the QuantumATK plane-wave DFT calculator
- Restarting a stopped calculation
- Reusing electrodes in device calculations
- Slater-Koster tight-binding models in ATK-SE
QuantumATK NanoLab
Semiconductors
- Formation energies and transition levels of charged defects
- Complex bandstructure of Si(100)
- Coupling QuantumATK with Synopsys tools
- Calculate the band structure of a crystal
- DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations
- Calculating and using Dynamical Matrix
- Effective band structure of random alloy InGaAs
- Effective mass of electrons in silicon
- Phonon-limited mobility in graphene using the Boltzmann transport equation
- Optical Properties of Silicon
- Polarization
- Spin-orbit splitting of semiconductor band structures
- Bi2Se3 topological insulator
- Uniaxial and Biaxial Stress in Silicon
- Virtual Crystal Approximation for InGaAs random alloy simulations
Structure Building