Convergence of Defect Energetics Calculations

Reimers, JR; Sajid, A; Kobayashi, R; Ford, MJ

Convergence of Defect Energetics Calculations

Reimers, JR Sajid, A Kobayashi, R Ford, MJ

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Publisher:: AMER CHEMICAL SOC
Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry C, 2020, 124, (38), pp. 21178-21183
Issue Date:: 2020-09-24

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Field	Value	Language
dc.contributor.author	Reimers, JR
dc.contributor.author	Sajid, A
dc.contributor.author	Kobayashi, R
dc.contributor.author	Ford, MJ
dc.date.accessioned	2020-11-18T05:52:39Z
dc.date.available	2020-11-18T05:52:39Z
dc.date.issued	2020-09-24
dc.identifier.citation	Journal of Physical Chemistry C, 2020, 124, (38), pp. 21178-21183
dc.identifier.issn	1932-7447
dc.identifier.issn	1932-7455
dc.identifier.uri	http://hdl.handle.net/10453/144126
dc.description.abstract	© 2020 American Chemical Society. Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basic needs for reliable calculations, we consider a model defect VNNB in h-BN in which a boron-for-nitrogen substitution is accompanied by a nitrogen vacancy, examining its lowest energy transition, (1)2A1 ← (1)2B1. This provides a relatively simple test system as open-shell and charge-transfer effects, which are difficult to model and can dominate defect spectroscopy, are believed to be small. We establish calculation convergence with respect to sample size using both cluster and 2D periodic models, convergence with respect to numerical issues such as the use of plane-wave or Gaussian basis set expansions, and convergence with respect to the treatment of electron correlation. The results strongly suggest that the poor performance of computational methods for defects of other natures arises through intrinsic methodological shortcomings.
dc.language	English
dc.publisher	AMER CHEMICAL SOC
dc.relation	http://purl.org/au-research/grants/arc/DP150103317
dc.relation	http://purl.org/au-research/grants/arc/DP160101301
dc.relation.ispartof	Journal of Physical Chemistry C
dc.relation.isbasedon	10.1021/acs.jpcc.0c06445
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	03 Chemical Sciences, 09 Engineering, 10 Technology
dc.subject.classification	Physical Chemistry
dc.title	Convergence of Defect Energetics Calculations
dc.type	Journal Article
utslib.citation.volume	124
utslib.for	03 Chemical Sciences
utslib.for	09 Engineering
utslib.for	10 Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
utslib.copyright.status	open_access	*
pubs.consider-herdc	false
dc.date.updated	2020-11-18T05:52:35Z
pubs.issue	38
pubs.publication-status	Published
pubs.volume	124
utslib.citation.issue	38

Abstract:

© 2020 American Chemical Society. Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basic needs for reliable calculations, we consider a model defect VNNB in h-BN in which a boron-for-nitrogen substitution is accompanied by a nitrogen vacancy, examining its lowest energy transition, (1)2A1 ← (1)2B1. This provides a relatively simple test system as open-shell and charge-transfer effects, which are difficult to model and can dominate defect spectroscopy, are believed to be small. We establish calculation convergence with respect to sample size using both cluster and 2D periodic models, convergence with respect to numerical issues such as the use of plane-wave or Gaussian basis set expansions, and convergence with respect to the treatment of electron correlation. The results strongly suggest that the poor performance of computational methods for defects of other natures arises through intrinsic methodological shortcomings.

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http://hdl.handle.net/10453/144126