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Charged domain walls in improper ferroelectric hexagonal manganites and gallates

Journal Article · · Physical Review Materials
Ferroelectric domain walls are attracting broad attention as atomic-scale switches, diodes, and mobile wires for next-generation nanoelectronics. Charged domain walls in improper ferroelectrics are particularly interesting as they offer multifunctional properties and an inherent stability not found in proper ferroelectrics. Here we study the energetics and structure of charged walls in improper ferroelectric YMnO3, InMnO3, and YGaO3 by first-principles calculations and phenomenological modeling. Positively and negatively charged walls are asymmetric in terms of local structure and width. The wall width scales with the amplitude of the primary structural order parameter and the coupling strength to the polarization, reflecting that polarization is not the driving force for domain formation. We introduce general rules for how to engineer n- and p-type domain wall conductivity based on the domain size, polarization, and electronic band gap. Furthermore, this opens the possibility of fine tuning the local transport properties and designing p-n-junctions for domain wall-based nanocircuitry.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1563981
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 11 Vol. 2; ISSN PRMHAR; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (62)

Conductivity contrast and tunneling charge transport in the vortex-like ferroelectric domain patterns of multiferroic hexagonal YMnO3 text January 2016
Electrostatic Energy of Ferroelectrics with Nonhomogeneous Distributions of Polarization and Free Charges journal August 1998
Conducting Domain Walls in Lithium Niobate Single Crystals journal May 2012
Conduction at Domain Walls in Insulating Pb(Zr0.2Ti0.8)O3 Thin Films journal September 2011
Optimization of Electronic Domain-Wall Properties by Aliovalent Cation Substitution journal December 2015
Nonlinear optical spectroscopy of electronic transitions in hexagonal manganites journal August 2001
First-principles computation of material properties: the ABINIT software project journal November 2002
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure journal April 2008
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format journal April 2014
A beginner's guide to the modern theory of polarization journal November 2012
First principles phonon calculations in materials science journal November 2015
Defect Chemistry as a Crystal Structure Design Parameter: Intrinsic Point Defects and Ga Substitution in InMnO 3 journal November 2016
Topological Defects in Hexagonal Manganites: Inner Structure and Emergent Electrostatics journal September 2017
Observation of coupled magnetic and electric domains journal October 2002
Interstitial oxygen as a source of p-type conductivity in hexagonal manganites journal December 2016
Hall effect in charged conducting ferroelectric domain walls journal December 2016
Structural domain walls in polar hexagonal manganites journal February 2013
Free-electron gas at charged domain walls in insulating BaTiO3 journal May 2013
The origin of ferroelectricity in magnetoelectric YMnO3 journal February 2004
Conduction at domain walls in oxide multiferroics journal January 2009
Insulating interlocked ferroelectric and structural antiphase domain walls in multiferroic YMnO3 journal February 2010
Anisotropic conductance at improper ferroelectric domain walls journal February 2012
Landau theory of topological defects in multiferroic hexagonal manganites journal October 2013
Functional electronic inversion layers at ferroelectric domain walls journal March 2017
Ferroelectricity in the multiferroic hexagonal manganites journal September 2015
Direct Observation of Multiferroic Vortex Domains in YMnO3 journal September 2013
Ab initio study of 180° domain wall energy and structure in PbTiO3 journal November 1999
Imaging and characterization of conducting ferroelectric domain walls by photoemission electron microscopy journal June 2014
Atomistic simulation study of transverse domain wall in hexagonal YMnO 3 journal October 2015
Domain wall conductivity in semiconducting hexagonal ferroelectric TbMnO 3 thin films journal March 2016
Robustness of magnetic and electric domains against charge carrier doping in multiferroic hexagonal ErMnO 3 journal April 2016
Projector augmented-wave method journal December 1994
First-principles investigation of 180° domain walls in BaTi O 3 journal March 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
First-principles study of oxygen-vacancy pinning of domain walls in PbTiO 3 journal October 2003
Ferroelectric transition in Y Mn O 3 from first principles journal September 2005
γ and β cerium: LDA + U calculations of ground-state parameters journal April 2008
Geometric ferroelectricity in rare-earth compounds R GaO 3 and R InO 3 journal April 2009
First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite journal September 2009
High-temperature phase transitions of hexagonal YMnO 3 journal March 2011
Observation of persistent centrosymmetricity in the hexagonal manganite family journal May 2012
Electrical properties of improper ferroelectrics from first principles journal September 2012
Delicate balance between ferroelectricity and antiferroelectricity in hexagonal InMnO 3 journal May 2013
Hidden order in hexagonal R Mn O 3 multiferroics ( R = Dy –Lu, In, Y, and Sc) journal June 2014
Electronic bulk and domain wall properties in B -site doped hexagonal ErMnO 3 journal February 2018
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Domain Wall Conductivity in La-Doped BiFeO 3 journal November 2010
Conduction through 71° Domain Walls in BiFeO 3 Thin Films journal September 2011
Conduction of Topologically Protected Charged Ferroelectric Domain Walls journal February 2012
Direct Observation of the Proliferation of Ferroelectric Loop Domains and Vortex-Antivortex Pairs journal April 2012
BiFeO 3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory + U Study journal June 2013
Unfolding of Vortices into Topological Stripes in a Multiferroic Material journal June 2014
Duality of Topological Defects in Hexagonal Manganites journal December 2014
Conductivity Contrast and Tunneling Charge Transport in the Vortexlike Ferroelectric Domain Patterns of Multiferroic Hexagonal YMnO 3 journal January 2017
Scaling Behavior and Beyond Equilibrium in the Hexagonal Manganites journal December 2012
Global Formation of Topological Defects in the Multiferroic Hexagonal Manganites journal October 2017
The crystal structure of a new high-temperature modification of YGaO 3 journal December 1975
Electronic structure of hexagonal rare-earth manganites RMnO3 journal August 2003
A brief introduction to the ABINIT software package journal January 2005

Cited By (5)

An Electronically Driven Improper Ferroelectric: Tungsten Bronzes as Microstructural Analogs for the Hexagonal Manganites journal August 2019
IR-range photoinduced diode effect in the manganese-substituted bismuth ferrite films journal July 2019
Dynamical Magnetic Field Accompanying the Motion of Ferroelectric Domain Walls journal September 2019
Dynamical Magnetic Field Accompanying the Motion of Ferroelectric Domain Walls text January 2019
A dynamical magnetic field accompanying the motion of ferroelectric domain walls text January 2019

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