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Journal article
Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF5
Physical review materials, v 5(12)
01 Dec 2021
Abstract
Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF5 using ab initio calculations and Landau theory. We predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2(1) and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ F-19 magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF5 to be similar to 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF5 a viable oxyfluoride for a switchable electric polarization.
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Details
- Title
- Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF5
- Creators
- Jaye K. Harada - Northwestern UniversityPo-Hsiu Chien - Florida State UniversityHaoyu Liu - Florida State UniversitySawankumar Patel - Florida State UniversityChing-Hwa A. Chen - Northwestern UniversityNenian Charles - Drexel UniversityYan-Yan Hu - Florida State UniversityKenneth R. Poeppelmeier - Northwestern UniversityJames M. Rondinelli - Northwestern University
- Publication Details
- Physical review materials, v 5(12)
- Publisher
- Amer Physical Soc
- Number of pages
- 11
- Grant note
- DMR-1720139 / MRSEC program of the National Science Foundation; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) ECCS-1542205 / Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF) ACI-1548562 / National Science Foundation; National Science Foundation (NSF) DMR-1720139 / National Science Foun-dation's MRSEC program; National Science Foundation (NSF) Materials Re-search Center of Northwestern University State of Florida 1847038 / National Science Foundation (NSF) DMR-1644779 / National Science Foundation Coopera-tive Agreement; National Science Foundation (NSF) DE-AC02-06CH11357 / U.S. Department of Energy, Office of Science, Office of Basic En-ergy Sciences; United States Department of Energy (DOE) Extreme Science and Engineering Discovery Environment (XSEDE) Stampede2 at the University of Texas at Austin
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000726703400001
- Scopus ID
- 2-s2.0-85121616410
- Other Identifier
- 991019330794704721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary