A Computational Framework for Automation of Point Defect Calculations

TL;DR

This paper introduces an open-source Python framework that automates point defect calculations with density functional theory, offering customizable workflows and correction schemes validated on multiple materials.

Contribution

The authors develop and validate a comprehensive, open-source Python tool for automating point defect calculations, including correction schemes, which enhances efficiency and accuracy in defect analysis.

Findings

Successfully automates defect calculations for multiple materials.

Validates correction schemes for finite-size effects.

Demonstrates effectiveness with test examples on Si, ZnO, and In₂O₃.

Abstract

A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. The package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In$_2$O$_3$ as test examples, we demonstrate the package capabilities and validate the methodology.