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Title: A computational framework for automation of point defect calculations

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:
 [1] ;  [1] ;  [2] ;  [2] ;  [1]
  1. Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Report Number(s):
NREL/JA-5K00-67893
Journal ID: ISSN 0927-0256; TRN: US1700983
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 130; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)
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
OSTI Identifier:
1342824
Alternate Identifier(s):
OSTI ID: 1398651

Goyal, Anuj, Gorai, Prashun, Peng, Haowei, Lany, Stephan, and Stevanović, Vladan. A computational framework for automation of point defect calculations. United States: N. p., 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. doi:10.1016/j.commatsci.2016.12.040.
Goyal, Anuj, Gorai, Prashun, Peng, Haowei, Lany, Stephan, and Stevanović, Vladan. 2017. "A computational framework for automation of point defect calculations". United States. doi: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 = {2017},
month = {1}
}