Journal article
Ferroelectricity in d(0) double perovskite fluoroscandates
Physical review. B, Condensed matter and materials physics, v 92(5)
27 Aug 2015
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Ferroelectricity in strain-free and strained double perovskite fluorides, Na3ScF6 and K2NaScF6, is investigated using first-principles density functional theory. Although the experimental room temperature crystal structures of these fluoroscandates are centrosymmetric, i.e., Na3ScF6 (P2(1/n)) and K2NaScF6 (Fm (3) over barm), lattice dynamical calculations reveal that soft polar instabilities exist in each prototypical cubic phase and that the modes harden as the tolerance factor approaches unity. Thus the double fluoroperovskites bear some similarities to ABO(3) perovskite oxides; however, in contrast, these fluorides exhibit large acentric displacements of alkali metal cations (Na, K) rather than polar displacements of the transition metal cations. Biaxial strain investigations of the centrosymmetric and polar Na3ScF6 and K2NaScF6 phases reveal that the paraelectric structures are favored under compressive strain, whereas polar structures with in-plane electric polarizations (similar to 5-18 mu C cm(-2)) are realized at sufficiently large tensile strains. The electric polarization and stability of the polar structures for both chemistries are found to be further enhanced and stabilized by a coexisting single octahedral tilt system. Our results suggest that polar double perovskite fluorides may be realized by suppression of octahedral rotations about more than one Cartesian axis; structures exhibiting in-or out-of-phase octahedral rotations about the c axis are more susceptible to polar symmetries.
Metrics
Details
- Title
- Ferroelectricity in d(0) double perovskite fluoroscandates
- Creators
- Nenian Charles - Drexel UniversityJames M. Rondinelli - Northwestern University
- Publication Details
- Physical review. B, Condensed matter and materials physics, v 92(5)
- Publisher
- Amer Physical Soc
- Number of pages
- 9
- Grant note
- DE-AC02-06CH11357 / US DOE, Office of Basic Energy Sciences (BES); United States Department of Energy (DOE) DMR-1454688; ACI-1053575 / National Science Foundation; National Science Foundation (NSF) Extreme Science and Engineering Discovery Environment (XSEDE) 1454688 / Division Of Materials Research; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000362202200001
- Scopus ID
- 2-s2.0-84941106032
- Other Identifier
- 991019330797404721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
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