A Computational Framework for Automation of Point Defect Calculations

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

Research output: Contribution to journalArticlepeer-review

127 Scopus Citations


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.

Original languageAmerican English
Pages (from-to)1-9
Number of pages9
JournalComputational Materials Science
StatePublished - 2017

Bibliographical note

Publisher Copyright:
© 2017

NREL Publication Number

  • NREL/JA-5K00-67893


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


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