• Stevanović, Vladan
• Peng, Haowei
• Goyal, Anuj
• Lany, Stephan
• Gorai, Prashun

Abstract

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This 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 In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

Topics

• density
• theory
• density functional theory
• defect structure
• point defect