A unified package for optical properties of point defects.
Project description
DefectPl
A unified package to calculate and plot optical properties of point defects in insulators and semiconductors.
Purpose of the Package
The purpose of this package is to calculate the intensity of photoluminescence from point defects in solids with method described in New J. Phys. 16 (2014) 073026. It also calculates and plot other relevant quantities like partial Huang Rhys factor, inverse participation ratio etc.
Documentation
For documentation check : https://Shibu778.github.io/defectpl/
Getting Started
The package can be found in pypi. You can install it using pip
.
Installation
pip install defectpl
Using conda
conda install conda-forge::defectpl
Using the GitHub clone
git clone https://github.com/Shibu778/defectpl.git
cd defectpl/defectpl
pip install -e .
Usage
Following is an example usage with the data stored in tests/data
for NV center in diamond.
from defectpl.defectpl import DefectPl
band_yaml = "../tests/data/band.yaml"
contcar_gs = "../tests/data/CONTCAR_gs"
contcar_es = "../tests/data/CONTCAR_es"
out_dir = "./plots"
EZPL = 1.95
gamma = 2
plot_all = True
iplot_xlim = [1000, 2000]
defctpl = DefectPl(
band_yaml,
contcar_gs,
contcar_es,
EZPL,
gamma,
iplot_xlim=iplot_xlim,
plot_all=plot_all,
out_dir=out_dir,
)
Contribution
Contributions are welcome. Notice a bug let us know. Thanks.
Author
Main Maintainer: Shibu Meher
Project details
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