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Title: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Abstract

Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO 3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.

Authors:
 [1];  [2];  [2];  [3];  [3];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  2. Univ. of Connecticut, Storrs, CT (United States). Department of Materials Science & Engineering, and Institute of Materials Science
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1346652
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 43482; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Density functional theory; Ferroelectrics and multiferroics

Citation Formats

Yuk, Simuck F., Pitike, Krishna Chaitanya, Nakhmanson, Serge M., Eisenbach, Markus, Li, Ying Wai, and Cooper, Valentino R.. Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects. United States: N. p., 2017. Web. doi:10.1038/srep43482.
Yuk, Simuck F., Pitike, Krishna Chaitanya, Nakhmanson, Serge M., Eisenbach, Markus, Li, Ying Wai, & Cooper, Valentino R.. Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects. United States. doi:10.1038/srep43482.
Yuk, Simuck F., Pitike, Krishna Chaitanya, Nakhmanson, Serge M., Eisenbach, Markus, Li, Ying Wai, and Cooper, Valentino R.. Fri . "Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects". United States. doi:10.1038/srep43482. https://www.osti.gov/servlets/purl/1346652.
@article{osti_1346652,
title = {Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects},
author = {Yuk, Simuck F. and Pitike, Krishna Chaitanya and Nakhmanson, Serge M. and Eisenbach, Markus and Li, Ying Wai and Cooper, Valentino R.},
abstractNote = {Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.},
doi = {10.1038/srep43482},
journal = {Scientific Reports},
number = 43482,
volume = 7,
place = {United States},
year = {Fri Mar 03 00:00:00 EST 2017},
month = {Fri Mar 03 00:00:00 EST 2017}
}

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Cited by: 6 works
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