3D Materials Lab: Tutorials
  • 3D Materials Lab: Tutorials
  • ➡️Defects
    • Intro to Defect Calculations
    • Interpreting Defect and Energy Level Diagrams
  • ➡️Transport
    • Boltzmann Transport Theory and Thermoelectric Performance
  • ➡️Polarization
    • Introduction to Polarization Calculations
  • ➡️Dynamics in crystalline solids
    • First-principles Calculations of Atomic Diffusion in Crystalline Solids
    • Tutorial on Using Nudged Elastic Band (NEB) method
    • Calculating Polarization Switching Barrier using SS-NEB
    • Pylada High-throughput Workflow for SS-NEB Calculations
  • ➡️Installing Pylada on HPC
    • Instructions
  • ➡️ALLOY MODELING
    • Create alloy models
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3D Materials Lab: Tutorials

A collection of tutorials contributed by the members of the 3D Materials Lab

NextIntro to Defect Calculations

Last updated 10 months ago

Overview

The 3D Materials Lab is led by Dr. Prashun Gorai. We utilize computational tools, including first-principles methods and materials informatics, to discover and design functional materials for thermoelectrics, microelectronics, energy storage, ferroelectrics, photovoltaics etc. We are based at the Colorado School of Mines and the National Renewable Energy Lab located in beautiful Golden, Colorado.

These tutorials are made possible through the wonderful contributions of the team members.

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LogoTeam – Prashun Gorai