Point-Defect Formation Energy in GaN Using VASP

First-principles calculation of point-defect formation energies in GaN using VASP, PyDefect, SLURM, and high-performance computing.

Overview

This project focused on first-principles point-defect calculations in gallium nitride (GaN) using the Vienna Ab initio Simulation Package (VASP).

Research Tasks

  • Built and executed density-functional-theory calculations using VASP
  • Evaluated defect configurations and formation-energy workflows
  • Used PyDefect for defect-analysis workflows
  • Managed calculations on high-performance-computing systems using SLURM
  • Used shell scripting to organize and automate simulation tasks

Tools

VASP · PyDefect · SLURM · HPC · Bash / Shell scripting