Journal article
Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
Physical review. B, v 94(17)
15 Aug 2016
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Phys. Rev. B 94, 174108 (2016) Motivated by the resurgence of electronic and optical property design in
ordered fluoride and oxyfluoride compounds, we present a density functional
theory (DFT) study on 19 materials with structures, ranging from simple to
complex, and variable oxygen-to-fluorine ratios. We focus on understanding the
accuracy of the exchange-correlation potentials ($V_{xc}$) to DFT for the
prediction of structural, electronic, and lattice dynamical properties at four
different levels of theory, \emph{i.e.}, the local density approximation (LDA),
generalized gradient approximation (GGA), metaGGA, and hybrid functional level
which includes fractions of exact exchange. We investigate in detail the
metaGGA functionals MS2 [Sun \emph{et al}., Phys.\ Rev.\ Lett., \textbf{111},
106401 (2013)] and SCAN [Sun \emph{et al}., Phys.\ Rev.\ Lett., \textbf{115},
036402 (2015)], and show that although the metaGGAs show improvements over the
LDA and GGA functionals in describing the electronic structure and phonon
frequencies, the static structural properties of fluorides and oxyfluorides are
often more accurately predicted by the GGA-level functional PBEsol. Results
from LDA calculations are unsatisfactory for any compound regardless of oxygen
concentration. PBEsol or HSE06 gives good performance in all oxide or all
fluoride compounds. For the oxyfluorides, PBEsol is consistently more accurate
for structural properties across all oxygen concentrations, however, we stress
the need for detailed property assessment with various functionals for
oxyfluorides with variable composition. The "best" functional is anticipated to
be more strongly dependent on the property of interest. Our study provides
useful insights in selecting an $V_{xc}$ that achieves the best performance
comprise, enabling more accurate predictive design of functional fluoride-based
materials with density functional theory.
Metrics
Details
- Title
- Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
- Creators
- Nenian Charles - Drexel UniversityJames M Rondinelli - Northwestern University
- Publication Details
- Physical review. B, v 94(17)
- Publisher
- Cold Spring Harbor Press
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000387885400001
- Scopus ID
- 2-s2.0-84995570278
- Other Identifier
- 991019330797004721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter