Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices
Abstract
Oxide superlattices have drawn great attentions owing to the intriguing coupling among elastic, electrical, and magnetic orderings at the interfaces and the emerging of improper ferroelectricity. Here, superlattices composed of hexagonal LuFeO3 (h-LuFeO3) and LuFe2O4 are investigated via density functional theory calculations. h-LuFeO3 is a well-known multiferroic material that is stable only in thin-film or doped bulk state, while LuFe2O4 is a charge ordered material where the existence of ferroelectricity is still in controversy. We have found that the charge ordering (CO) induced polarizations in LuFe2O4 layers coexist with the geometric polarizations in h-LuFeO3 layers in the (LuFe2O4)m/(LuFeO3)n superlattices with different periodicities, and the ferroelectric states are generally preferred over the antiferroelectric states for LuFe2O4 in superlattices. The out-of-plane polarizations in h-LuFeO3 and LuFe2O4 layers tend to be aligned in parallel, and the overall polarization increases with the ratio of h-LuFeO3. The influence of layered polarizations on the local electrostatic potential is not significant except the detected small trend caused by the CO-induced polarization within a FeO bilayer. Besides, the local electronic structures show that the Fermi level position in a certain layer can be tuned by the valences of Fe in this layer and the polarization distributions in neighboringmore »
- Authors:
-
[1];
[2];
- Capital Normal University, Beijing (China)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Fudan Univ., Shanghai (China)
- Zhengzhou Univ. (China)
- Univ. of Science and Technology, Beijing (China)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1827717
- Report Number(s):
- BNL-222329-2021-JAAM
Journal ID: ISSN 2475-9953; TRN: US2215980
- Grant/Contract Number:
- SC0012704; 12074271; 11804304; 52072345; 11804021
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 9; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Li, Menglei, Cheng, Shaobo, Wang, Wenbin, Li, Xing, Wang, Na, and Zhu, Yimei. Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices. United States: N. p., 2021.
Web. doi:10.1103/physrevmaterials.5.094412.
Li, Menglei, Cheng, Shaobo, Wang, Wenbin, Li, Xing, Wang, Na, & Zhu, Yimei. Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices. United States. https://doi.org/10.1103/physrevmaterials.5.094412
Li, Menglei, Cheng, Shaobo, Wang, Wenbin, Li, Xing, Wang, Na, and Zhu, Yimei. Mon .
"Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices". United States. https://doi.org/10.1103/physrevmaterials.5.094412. https://www.osti.gov/servlets/purl/1827717.
@article{osti_1827717,
title = {Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices},
author = {Li, Menglei and Cheng, Shaobo and Wang, Wenbin and Li, Xing and Wang, Na and Zhu, Yimei},
abstractNote = {Oxide superlattices have drawn great attentions owing to the intriguing coupling among elastic, electrical, and magnetic orderings at the interfaces and the emerging of improper ferroelectricity. Here, superlattices composed of hexagonal LuFeO3 (h-LuFeO3) and LuFe2O4 are investigated via density functional theory calculations. h-LuFeO3 is a well-known multiferroic material that is stable only in thin-film or doped bulk state, while LuFe2O4 is a charge ordered material where the existence of ferroelectricity is still in controversy. We have found that the charge ordering (CO) induced polarizations in LuFe2O4 layers coexist with the geometric polarizations in h-LuFeO3 layers in the (LuFe2O4)m/(LuFeO3)n superlattices with different periodicities, and the ferroelectric states are generally preferred over the antiferroelectric states for LuFe2O4 in superlattices. The out-of-plane polarizations in h-LuFeO3 and LuFe2O4 layers tend to be aligned in parallel, and the overall polarization increases with the ratio of h-LuFeO3. The influence of layered polarizations on the local electrostatic potential is not significant except the detected small trend caused by the CO-induced polarization within a FeO bilayer. Besides, the local electronic structures show that the Fermi level position in a certain layer can be tuned by the valences of Fe in this layer and the polarization distributions in neighboring layers. LuFe2O4 layers sandwiched between thick h-LuFeO3 layers are more susceptible. The calculated configurations of the superlattices are supported by atomic-resolution transmission electron microscopy experiments. Our results pave a way for tunable ferroelectricity in superlattice systems and create a new playground for manipulating the coupling between various degrees of freedom.},
doi = {10.1103/physrevmaterials.5.094412},
journal = {Physical Review Materials},
number = 9,
volume = 5,
place = {United States},
year = {Mon Sep 27 00:00:00 EDT 2021},
month = {Mon Sep 27 00:00:00 EDT 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Ferroelectricity from iron valence ordering in the charge-frustrated system LuFe2O4
journal, August 2005
- Ikeda, Naoshi; Ohsumi, Hiroyuki; Ohwada, Kenji
- Nature, Vol. 436, Issue 7054
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Charge Order in : Antiferroelectric Ground State and Coupling to Magnetism
journal, November 2008
- Angst, M.; Hermann, R. P.; Christianson, A. D.
- Physical Review Letters, Vol. 101, Issue 22
Spin-charge-orbital coupling in multiferroic LuFe 2 O 4 thin films
journal, May 2012
- Rai, R. C.; Delmont, A.; Sprow, A.
- Applied Physics Letters, Vol. 100, Issue 21
Structural domain walls in polar hexagonal manganites
journal, February 2013
- Kumagai, Yu; Spaldin, Nicola A.
- Nature Communications, Vol. 4, Issue 1
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
journal, October 2021
- Wang, Vei; Xu, Nan; Liu, Jin-Cheng
- Computer Physics Communications, Vol. 267
Effects of strain and oxygen vacancies on the ferroelectric and antiferrodistortive distortions in superlattice
journal, September 2015
- Li, Menglei; Li, Jia; Chen, Long-Qing
- Physical Review B, Vol. 92, Issue 11
Magnetic Structure and Ordering of Multiferroic Hexagonal
journal, May 2015
- Disseler, Steven M.; Borchers, Julie A.; Brooks, Charles M.
- Physical Review Letters, Vol. 114, Issue 21
Charged domain walls in improper ferroelectric hexagonal manganites and gallates
journal, November 2018
- Småbråten, Didrik R.; Meier, Quintin N.; Skjærvø, Sandra H.
- Physical Review Materials, Vol. 2, Issue 11
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Structural and electronic properties of two-dimensional freestanding heterostructures
journal, April 2020
- Jia, Fanhao; Xu, Shaowen; Zhao, Guodong
- Physical Review B, Vol. 101, Issue 14
Vortex ferroelectric domains, large-loop weak ferromagnetic domains, and their decoupling in hexagonal (Lu, Sc)FeO3
journal, July 2018
- Du, Kai; Gao, Bin; Wang, Yazhong
- npj Quantum Materials, Vol. 3, Issue 1
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites
journal, May 2018
- Eglitis, R. I.; Popov, A. I.
- Journal of Saudi Chemical Society, Vol. 22, Issue 4
Magnetic excitations in the bulk multiferroic two-dimensional triangular lattice antiferromagnet
journal, October 2018
- Leiner, J. C.; Kim, Taehun; Park, Kisoo
- Physical Review B, Vol. 98, Issue 13
Direct band gaps in multiferroic h -LuFeO 3
journal, February 2015
- Holinsworth, B. S.; Mazumdar, D.; Brooks, C. M.
- Applied Physics Letters, Vol. 106, Issue 8
Linear optical properties in the projector-augmented wave methodology
journal, January 2006
- Gajdoš, M.; Hummer, K.; Kresse, G.
- Physical Review B, Vol. 73, Issue 4
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Incommensurate Charge Ordering in Charge-Frustrated LuFe 2 O 4 System
journal, December 1997
- Yamada, Yasusada; Nohdo, Shinichiro; Ikeda, Naoshi
- Journal of the Physical Society of Japan, Vol. 66, Issue 12
Electronic ferroelectricity, charge ordering and structural phase transitions in LuFe 2 O 4 (LuFeO 3 ) n ( n = 0 and 1): Ferroelectricity, charge ordering and phase transitions in LuFe 2 O 4 (LuFeO 3 ) n
journal, December 2009
- Yang, Huaixin; Zhang, Ying; Qin, Yuanbin
- physica status solidi (b), Vol. 247, Issue 4
Room-Temperature Multiferroic Hexagonal Films
journal, June 2013
- Wang, Wenbin; Zhao, Jun; Wang, Wenbo
- Physical Review Letters, Vol. 110, Issue 23
Ferroelectricity from iron valence ordering in rare earth ferrites?
journal, April 2013
- Angst, Manuel
- physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 6
Charge ordering, ferroelectric, and magnetic domains in LuFe 2 O 4 observed by scanning probe microscopy
journal, April 2015
- Yang, I. K.; Kim, Jeehoon; Lee, S. H.
- Applied Physics Letters, Vol. 106, Issue 15
Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites
journal, April 2012
- Rondinelli, James M.; Fennie, Craig J.
- Advanced Materials, Vol. 24, Issue 15
Interface reconstruction with emerging charge ordering in hexagonal manganite
journal, May 2018
- Cheng, Shaobo; Xu, Changsong; Deng, Shiqing
- Science Advances, Vol. 4, Issue 5
Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic
journal, September 2016
- Mundy, Julia A.; Brooks, Charles M.; Holtz, Megan E.
- Nature, Vol. 537, Issue 7621
First-principles study of domain walls in : Mixed Bloch-Néel-Ising character
journal, August 2014
- Li, Menglei; Gu, Yijia; Wang, Yi
- Physical Review B, Vol. 90, Issue 5
Magnetic ground state of the multiferroic hexagonal
journal, May 2018
- Suresh, Pittala; Vijaya Laxmi, K.; Bera, A. K.
- Physical Review B, Vol. 97, Issue 18
Observations of charge-ordered and magnetic domains in LuFe O using transmission electron microscopy
journal, August 2012
- Maruyama, T.; Murakami, Y.; Shindo, D.
- Physical Review B, Vol. 86, Issue 5
Charge Order and the Origin of Giant Magnetocapacitance in
journal, June 2007
- Xiang, H. J.; Whangbo, M. -H.
- Physical Review Letters, Vol. 98, Issue 24
Charge Order in : An Unlikely Route to Ferroelectricity
journal, May 2012
- de Groot, J.; Mueller, T.; Rosenberg, R. A.
- Physical Review Letters, Vol. 108, Issue 18
Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
journal, August 2020
- Eglitis, Roberts I.; Purans, Juris; Gabrusenoks, Jevgenijs
- Crystals, Vol. 10, Issue 9