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

Yuk, Simuck F.; Pitike, Krishna Chaitanya; Nakhmanson, Serge M.; Eisenbach, Markus; Li, Ying Wai; Cooper, Valentino R.

doi:10.1038/srep43482

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

Journal Article · Fri Mar 03 00:00:00 EST 2017 · Scientific Reports

DOI:https://doi.org/10.1038/srep43482· OSTI ID:1346652

Yuk, Simuck F. ^[1]; Pitike, Krishna Chaitanya ^[2]; Nakhmanson, Serge M. ^[2]; Eisenbach, Markus ^[3]; Li, Ying Wai ^[3]; Cooper, Valentino R. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Connecticut, Storrs, CT (United States). Department of Materials Science & Engineering, and Institute of Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences

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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1346652

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 43482 Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction Mishra, S. K.; Jauhari, Mrinal; Mittal, R. Applied Physics Letters, Vol. 112, Issue 18 https://doi.org/10.1063/1.5023176	journal	April 2018
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in two-dimensional SnTe film Yang, Chao; Liu, Yanyu; Tang, Gang Applied Physics Letters, Vol. 113, Issue 8 https://doi.org/10.1063/1.5040671	journal	August 2018
Strain engineering of ferroelectric KNbO ₃ for bulk photovoltaic applications: an insight from density functional theory calculations Tiwari, Rajender Prasad; Birajdar, Balaji; Ghosh, Ram Krishna Journal of Physics: Condensed Matter, Vol. 31, Issue 50 https://doi.org/10.1088/1361-648x/ab4019	journal	September 2019
Towards photoferroic materials by design: recent progress and perspectives Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong Journal of Physics: Energy, Vol. 2, Issue 1 https://doi.org/10.1088/2515-7655/ab428c	journal	November 2019
Property control from polyhedral connectivity in A B O 3 oxides Wagner, Nicholas; Seshadri, Ram; Rondinelli, James M. Physical Review B, Vol. 100, Issue 6 https://doi.org/10.1103/physrevb.100.064101	journal	August 2019
Local inversion symmetry breaking and spin-phonon coupling in the perovskite GdCrO 3 Mahana, Sudipta; Rakshit, Bipul; Basu, Raktima Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/physrevb.96.104106	journal	September 2017
van der Waals density functional with corrected C 6 coefficients Berland, K.; Chakraborty, D.; Thonhauser, T. Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195418	journal	May 2019
Cubic and tetragonal perovskites from the random phase approximation Jia, Fanhao; Kresse, Georg; Franchini, Cesare Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/physrevmaterials.3.103801	journal	October 2019
Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning Balachandran, Prasanna V.; Shearman, Toby; Theiler, James Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 73, Issue 5 https://doi.org/10.1107/s2052520617011945	journal	September 2017
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in Two-dimensional SnTe film Yang, Chao; Liu, Yanyu; Tang, Gang arXiv https://doi.org/10.48550/arxiv.1805.07041	text	January 2018
Towards Photoferroic Materials by Design: Recent Progresses and Perspective Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong arXiv https://doi.org/10.48550/arxiv.1906.04490	text	January 2019

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