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Title: Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals

Abstract

Prediction of transition metal oxide BO2 (B = Ti, V, etc.) polymorph energetic properties is critical to tunable material design and identifying thermodynamically accessible structures. Determining procedures capable of synthesizing particular polymorphs minimally requires prior knowledge of their relative energetic favorability. Information concerning TiO2 polymorph relative energetic favorability has been ascertained from experimental research. In this study, the consistency of first-principles predictions and experimental results involving the relative energetic ordering of stable (rutile), metastable (anatase and brookite), and unstable (columbite) TiO2 polymorphs is assessed via density functional theory (DFT). Considering the issues involving electron–electron interaction and charge delocalization in TiO2 calculations, relative energetic ordering predictions are evaluated over trends varying Ti Hubbard U3d or exact exchange fraction parameter values. Energetic trends formed from varying U3d predict experimentally consistent energetic ordering over U3d intervals when using GGA-based functionals, regardless of pseudopotential selection. Given pertinent linear response calculated Hubbard U values, these results enable TiO2 polymorph energetic ordering prediction. Here, the hybrid functional calculations involving rutile–anatase relative energetics, though demonstrating experimentally consistent energetic ordering over exact exchange fraction ranges, are not accompanied by predicted fractions, for a first-principles methodology capable of calculating exact exchange fractions precisely predicting TiO2 polymorph energetic ordering ismore » not available.« less

Authors:
 [1];  [1]
  1. Department of Materials Science and Engineering and ‡Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, Pennsylvania 15213, United States
Publication Date:
Research Org.:
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1234078
Alternate Identifier(s):
OSTI ID: 1455203
Grant/Contract Number:  
SC0004031
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. C Journal Volume: 119 Journal Issue: 36; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Curnan, Matthew T., and Kitchin, John R.. Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals. United States: N. p., 2015. Web. doi:10.1021/acs.jpcc.5b05338.
Curnan, Matthew T., & Kitchin, John R.. Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals. United States. https://doi.org/10.1021/acs.jpcc.5b05338
Curnan, Matthew T., and Kitchin, John R.. Mon . "Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals". United States. https://doi.org/10.1021/acs.jpcc.5b05338.
@article{osti_1234078,
title = {Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals},
author = {Curnan, Matthew T. and Kitchin, John R.},
abstractNote = {Prediction of transition metal oxide BO2 (B = Ti, V, etc.) polymorph energetic properties is critical to tunable material design and identifying thermodynamically accessible structures. Determining procedures capable of synthesizing particular polymorphs minimally requires prior knowledge of their relative energetic favorability. Information concerning TiO2 polymorph relative energetic favorability has been ascertained from experimental research. In this study, the consistency of first-principles predictions and experimental results involving the relative energetic ordering of stable (rutile), metastable (anatase and brookite), and unstable (columbite) TiO2 polymorphs is assessed via density functional theory (DFT). Considering the issues involving electron–electron interaction and charge delocalization in TiO2 calculations, relative energetic ordering predictions are evaluated over trends varying Ti Hubbard U3d or exact exchange fraction parameter values. Energetic trends formed from varying U3d predict experimentally consistent energetic ordering over U3d intervals when using GGA-based functionals, regardless of pseudopotential selection. Given pertinent linear response calculated Hubbard U values, these results enable TiO2 polymorph energetic ordering prediction. Here, the hybrid functional calculations involving rutile–anatase relative energetics, though demonstrating experimentally consistent energetic ordering over exact exchange fraction ranges, are not accompanied by predicted fractions, for a first-principles methodology capable of calculating exact exchange fractions precisely predicting TiO2 polymorph energetic ordering is not available.},
doi = {10.1021/acs.jpcc.5b05338},
journal = {Journal of Physical Chemistry. C},
number = 36,
volume = 119,
place = {United States},
year = {Mon Aug 31 00:00:00 EDT 2015},
month = {Mon Aug 31 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.5b05338

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Cited by: 65 works
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Figures / Tables:

Figure 1 Figure 1: Relative energetic (ΔE) differences between an anatase (A), columbite (C), or brookite (B) polymorph and a rutile (R) polymorph calculated with the same functionals (GGA-PBE or LDA functionals, Ti and O pseudopotentials) and pseudopotential sets (PBE, Ti and O_s). Relative energies, which are all normalized with respect tomore » the TiO2 three atom formula unit and set with respect to rutile energies for given functional and pseudopotential combinations (black line), represent less stable polymorphs over values of U3d when above the black line. The range of experimentally consistent energetic orderings for all plotted energetic relationships (2.8−4.3 eV) is highlighted by the purple area.« less

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