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 : Documentations

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,
)

Plots Gallery

Contribution

Contributions are welcome. Notice a bug let us know. Thanks.

Author

Main Maintainer: Shibu Meher