A computational framework for automation of point defect calculations

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

doi:10.1016/j.commatsci.2016.12.040

Title: A computational framework for automation of point defect calculations

Journal Article · Fri Jan 13 00:00:00 EST 2017 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2016.12.040· OSTI ID:1342824

Goyal, Anuj ^[1]; Gorai, Prashun ^[1]; Peng, Haowei ^[2]; Lany, Stephan ^[2]; Stevanović, Vladan ^[1]

Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1342824

Alternate ID(s):: OSTI ID: 1398651

Report Number(s):: NREL/JA-5K00-67893; TRN: US1700983

Journal Information:: Computational Materials Science, Vol. 130; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 90 works

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