Скачать или смотреть Winmostar V11 Quantum ESPRESSO Defect Formation Energies (No Audio)

This tutorial covers the calculation of defect formation energies for various charge states of a point defect in diamond.
First, we optimize the structure of the defect-free model to determine the reference total energy per atom (𝜇), along with the valence band maximum (𝐸_V) and the conduction band minimum.
We then construct a defective model with 𝑁 atoms and calculate the total energy 𝐸_d(𝑞) for each charge state 𝑞.
Using these results, we generate a graph showing the formation energy 𝐸_f(𝑞) as a function of the Fermi level 𝜇_e for each charge state.

Winmostar V11.12.0 PROFESSIONAL Edition Elite is used.
About Winmostar: https://winmostar.com/en/
About this tutorial: https://winmostar.com/en/tutorials/in...

1. Defect-free model
Modeling of the System, Execution of Calculation (Optimize (Atom & Cell)),
Analysis of Results (Total energy, Valence band maximum, Conduction band minimum)
2. Defective model
Modeling of the System, Execution of Calculation (SCF for varied charged states) Analysis of Results (Defect formation energies)