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A computational framework for automation of point defect calculations
, P. Gorai, H. Peng, S. Lany, V. Stevanović
Published in Elsevier B.V.
2017
Volume: 130
   
Pages: 1 - 9
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 In2O3 as test examples, we demonstrate the package capabilities and validate the methodology. © 2017
About the journal
JournalComputational Materials Science
PublisherElsevier B.V.
ISSN09270256