A computational framework for automation of point defect calculations

作者：Goyal Anuj; Gorai Prashun; Peng Haowei; Lany Stephan; Stevanovic Vladan

来源：Computational Materials Science, 2017, 130: 1-9.

DOI：10.1016/j.commatsci.2016.12.040

• Point defects
• High-throughput
• Density-functional theory
• Finite-size corrections
• Materials genome initiative

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 In2O3 as test examples, we demonstrate the package capabilities and validate the methodology. Published by Elsevier B.V.

• 出版日期2017-4-1