Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3

Smith, K. A.; Ramkumar, S. P.; Harms, N. C.; Clune, A. J.; Cheong, S. -W.; Liu, Z.; Nowadnick, E. A.; Musfeldt, J. L.

doi:10.1103/physrevb.104.094109

Title: Pressure-induced phase transition and phonon softening in h–Lu_0.6Sc_0.4FeO₃

Abstract

We combine diamond anvil cell techniques, synchrotron-based infrared and Raman scattering spectroscopies, a symmetry analysis, and complementary lattice dynamics calculations to explore the pressure-driven phase transition in multiferroic h-Lu_0.6Sc_0.4FeO₃. Comparison of the measured and predicted phonon patterns reveals a P6₃cm → P¯3c1 structural transition at 15 GPa. Furthermore, symmetry breaking across the polar → antipolar transition takes place via changes in the bipyramidal tilting direction and Lu/Sc displacement pattern, analogous to the strain driven K₃ distortion pathway in h-LuFeO₃ and temperature-induced transitions in the rare-earth manganites.

Authors:

Smith, K. A. ^[1];

^[2]; Harms, N. C. ^[1]; Clune, A. J. ^[1]; Cheong, S. -W. ^[3]; Liu, Z. ^[4]; Nowadnick, E. A. ^[2];

^[1]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of California, Merced, CA (United States)
Rutgers Univ., Piscataway, NJ (United States); Pohang Univ. of Science and Technology (Korea)
Univ. of Illinois, Chicago, IL (United States)

Publication Date:: Fri Sep 24 00:00:00 EDT 2021

Research Org.:: Univ. of Illinois, Chicago, IL (United States); Univ. of Tennessee, Knoxville, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1824201

Alternate Identifier(s):: OSTI ID: 1831747; OSTI ID: 1865799

Grant/Contract Number:: NA0003975; AC98-06CH10886; SC0012704; FG02-01ER45885

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 104; Journal Issue: 9; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Ferroelectricity; Lattice dynamics; Order parameters; Phase transitions; Pressure effects; Ferrites; Multiferroics; Transition-metal rare-earth alloys; Density functional calculations; Pressure techniques; Raman spectroscopy; pressure-driven phase transitions; phonon softening; Ferroelectrics, phase transitions, phonons

Citation Formats


                    Smith, K. A., Ramkumar, S. P., Harms, N. C., Clune, A. J., Cheong, S. -W., Liu, Z., Nowadnick, E. A., and Musfeldt, J. L. Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.104.094109.

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                    Smith, K. A., Ramkumar, S. P., Harms, N. C., Clune, A. J., Cheong, S. -W., Liu, Z., Nowadnick, E. A., & Musfeldt, J. L. Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3.  United States.  https://doi.org/10.1103/physrevb.104.094109

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                    Smith, K. A., Ramkumar, S. P., Harms, N. C., Clune, A. J., Cheong, S. -W., Liu, Z., Nowadnick, E. A., and Musfeldt, J. L. Fri .  
"Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3".  United States.  https://doi.org/10.1103/physrevb.104.094109.  https://www.osti.gov/servlets/purl/1824201.

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@article{osti_1824201,

  title        = {Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3},

  author       = {Smith, K. A. and Ramkumar, S. P. and Harms, N. C. and Clune, A. J. and Cheong, S. -W. and Liu, Z. and Nowadnick, E. A. and Musfeldt, J. L.},

  abstractNote = {We combine diamond anvil cell techniques, synchrotron-based infrared and Raman scattering spectroscopies, a symmetry analysis, and complementary lattice dynamics calculations to explore the pressure-driven phase transition in multiferroic h-Lu0.6Sc0.4FeO3. Comparison of the measured and predicted phonon patterns reveals a P63cm → P¯3c1 structural transition at 15 GPa. Furthermore, symmetry breaking across the polar → antipolar transition takes place via changes in the bipyramidal tilting direction and Lu/Sc displacement pattern, analogous to the strain driven K3 distortion pathway in h-LuFeO3 and temperature-induced transitions in the rare-earth manganites.},

  doi          = {10.1103/physrevb.104.094109},

  journal      = {Physical Review B},

  number       = 9,

  volume       = 104,

  place        = {United States},

  year         = {Fri Sep 24 00:00:00 EDT 2021},

  month        = {Fri Sep 24 00:00:00 EDT 2021}

}

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Title: Pressure-induced phase transition and phonon softening in h–Lu0.6Sc0.4FeO3

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Title: Pressure-induced phase transition and phonon softening in h–Lu_0.6Sc_0.4FeO₃

Projector augmented-wave method
journal, December 1994

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journal, January 2017

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Crystal structure and vibrational spectra of hexagonal manganites YMnO ₃ and LuMnO ₃ under high pressure
journal, May 2019

Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites
journal, July 2019

Site-Specific Pressure-Driven Spin-Crossover in Lu _{1– x} Sc _x FeO ₃
journal, September 2020

Site-specific spectroscopic measurement of spin and charge in (LuFeO3)m/(LuFe2O4)1 multiferroic superlattices
journal, November 2020

Delicate balance between ferroelectricity and antiferroelectricity in hexagonal InMnO $_{3}$
journal, May 2013

Lattice dynamical probe of charge order and antipolar bilayer stacking in ${LuFe}_{2} O_{4}$
journal, July 2010

Ferroelectric transition in $Y Mn O_{3}$ from first principles
journal, September 2005

Pressure effects on multiferroic LuFe2O4
journal, March 2010

Creating emergent phenomena in oxide superlattices
journal, March 2019

Complex magnetic phases in
journal, February 2010

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

Formation of Pancakelike Ising Domains and Giant Magnetic Coercivity in Ferrimagnetic ${LuFe}_{2} O_{4}$
journal, September 2008

Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
journal, January 2019

Duality of Topological Defects in Hexagonal Manganites
journal, December 2014

High pressure structural investigations on hexagonal YInO ₃
journal, December 2018

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Epitaxial-Strain-Induced Multiferroicity in ${SrMnO}_{3}$ from First Principles
journal, May 2010

Charge Order in ${LuFe}_{2} O_{4}$ : Antiferroelectric Ground State and Coupling to Magnetism
journal, November 2008

Charge Order, Dynamics, and Magnetostructural Transition in Multiferroic ${LuFe}_{2} O_{4}$
journal, November 2008

High-pressure structural stability of multiferroic hexagonal $R {MnO}_{3}$ ( $R = Y$ , Ho, Lu)
journal, June 2011

A strong ferroelectric ferromagnet created by means of spin–lattice coupling
journal, August 2010

Vortex ferroelectric domains, large-loop weak ferromagnetic domains, and their decoupling in hexagonal (Lu, Sc)FeO3
journal, July 2018

Effects of biaxial strain on the improper multiferroicity in $h - LuFe O_{3}$ films studied using the restrained thermal expansion method
journal, March 2017

Inhomogeneous Electron Gas
journal, November 1964

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Room-Temperature Multiferroic Hexagonal ${LuFeO}_{3}$ Films
journal, June 2013

Tuning the Néel Temperature of Hexagonal Ferrites by Structural Distortion
journal, December 2018

Structure transition of multiferroic hexagonal TmMnO ₃ compound under high pressure
journal, June 2010

Raman scattering study of LuFeO ₃
journal, September 1990

Doping-Tunable Ferrimagnetic Phase with Large Linear Magnetoelectric Effect in a Polar Magnet ${Fe}_{2} {Mo}_{3} O_{8}$
journal, September 2015

The adsorption-controlled growth of LuFe ₂ O ₄ by molecular-beam epitaxy
journal, September 2012

Pressure-induced structural phase transitions and phonon anomalies in $Re O_{3}$ : Raman and first-principles study
journal, June 2015

Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic
journal, September 2016

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

Phase transformation in hexagonal ErMnO ₃ under high pressure
journal, December 2012

Chirality density wave of the "hidden order" phase in URu2Si2
journal, February 2015

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008