# 3D Materials Lab: Tutorials

## 3D Materials Lab: Tutorials

- [3D Materials Lab: Tutorials](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/3d-materials-lab-tutorials.md): A collection of tutorials contributed by the members of the 3D Materials Lab
- [Intro to Defect Calculations](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/defects/intro-to-defect-calculations.md): Computational workflow for performing point defect calculations
- [Interpreting Defect and Energy Level Diagrams](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/defects/interpreting-defect-and-energy-level-diagrams.md): A beginner's guide to understanding defect and energy level diagrams obtained from first-principles calculations
- [Boltzmann Transport Theory and Thermoelectric Performance](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/transport/boltzmann-transport-theory-and-thermoelectric-performance.md): A guide to modeling charge transport properties and thermoelectric performance
- [Introduction to Polarization Calculations](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/polarization/introduction-to-polarization-calculations.md): This tutorial  describes how to calculate spontaneous polarization using density functional theory and modern theory of polarization.
- [First-principles Calculations of Atomic Diffusion in Crystalline Solids](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/dynamics-in-crystalline-solids/first-principles-calculations-of-atomic-diffusion-in-crystalline-solids.md): This approach (nudged elastic band method) requires knowledge of diffusion mechanisms. A complementary approach using molecular dynamics can help explore diffusion pathways.
- [Tutorial on Using Nudged Elastic Band (NEB) method](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/dynamics-in-crystalline-solids/tutorial-on-using-nudged-elastic-band-neb-method.md): This tutorial is based on VASP 5.4.4 and the VTST package developed and maintained by the Henkelman research group at UT Austin
- [Calculating Polarization Switching Barrier using SS-NEB](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/dynamics-in-crystalline-solids/calculating-polarization-switching-barrier-using-ss-neb.md): This tutorial is based on VASP compiled with VTST package
- [Pylada High-throughput Workflow for SS-NEB Calculations](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/dynamics-in-crystalline-solids/pylada-high-throughput-workflow-for-ss-neb-calculations.md): This tutorial is based on VASP+VTST, vtstscripts, and Pylada
- [Instructions](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/installing-pylada-on-hpc/instructions.md): This simplified tutorial use the Kestrel (HPC@NREL) as an example
- [Create alloy models](https://3d-materials-lab.gitbook.io/3dmaterialslab-tutorials/alloy-modeling/create-alloy-models.md): This tutorial showcases how to use Alloy Theoretic Automated Toolkit (ATAT) to create random alloys based on the theory of special quasi-random structure (SQS)