A computational framework for automation of point defect calculations
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)
- OSTI Identifier:
- 1342824
- Alternate Identifier(s):
- OSTI ID: 1398651
- Report Number(s):
- NREL/JA-5K00-67893
Journal ID: ISSN 0927-0256; TRN: US1700983
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 130; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; point defects; high-throughput; density-functional theory; finite-size corrections; materials genome initiative
Citation Formats
Goyal, Anuj, Gorai, Prashun, Peng, Haowei, Lany, Stephan, and Stevanović, Vladan. A computational framework for automation of point defect calculations. United States: N. p., 2017.
Web. doi:10.1016/j.commatsci.2016.12.040.
Goyal, Anuj, Gorai, Prashun, Peng, Haowei, Lany, Stephan, & Stevanović, Vladan. A computational framework for automation of point defect calculations. United States. https://doi.org/10.1016/j.commatsci.2016.12.040
Goyal, Anuj, Gorai, Prashun, Peng, Haowei, Lany, Stephan, and Stevanović, Vladan. Fri .
"A computational framework for automation of point defect calculations". United States. https://doi.org/10.1016/j.commatsci.2016.12.040. https://www.osti.gov/servlets/purl/1342824.
@article{osti_1342824,
title = {A computational framework for automation of point defect calculations},
author = {Goyal, Anuj and Gorai, Prashun and Peng, Haowei and Lany, Stephan and Stevanović, Vladan},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2016.12.040},
journal = {Computational Materials Science},
number = ,
volume = 130,
place = {United States},
year = {Fri Jan 13 00:00:00 EST 2017},
month = {Fri Jan 13 00:00:00 EST 2017}
}
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