Magnetic interactions in BiFeO3: A first-principles study
Abstract
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO3. Such parameters include the symmetric exchange (SE) couplings and the Dzyaloshinskii-Moriya (DM) interactions up to second-nearest neighbors, as well as the single-ion anisotropy (SIA). Here, all magnetic parameters are obtained not only for the R3c structural ground state, but also for the R3m and R¯3c phases in order to determine the effects of ferroelectricity and antiferrodistortion distortions, respectively, on these magnetic parameters. In particular, two different second-nearest-neighbor couplings are identified and their origins are discussed in details. Moreover, Monte Carlo (MC) simulations using a magnetic Hamiltonian incorporating these first-principles-derived interaction parameters are further performed. They result (i) not only in the accurate prediction of the spin-canted G-type antiferromagnetic structure and of the known magnetic cycloid propagating along a < 1¯10 > direction, as well as their unusual characteristics (such as a weak magnetization and spin-density-waves, respectively), (ii) but also in the finding of another cycloidal state of low-energy and that awaits to be experimentally confirmed. Turning on and off the different magnetic interaction parameters in the MC simulations also reveal the precise role of each of them on magnetism.
- Authors:
-
- Univ. of Arkansas, Fayetteville, AR (United States)
- Univ. of Arkansas, Fayetteville, AR (United States); Soochow Univ., Jiangsu (China)
- Johannes Gutenberg-Univ. Mainz (Germany)
- Publication Date:
- Research Org.:
- Univ. of Arkansas, Fayetteville, AR (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1610674
- Alternate Identifier(s):
- OSTI ID: 1501688
- Grant/Contract Number:
- SC0002220; ER-46612
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 10; 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; Materials science; Physics; Exchange interaction; Helicoidal magnetic texture; Magnetic anisotropy; Magnetism
Citation Formats
Xu, Changsong, Xu, Bin, Dupé, Bertrand, and Bellaiche, L. Magnetic interactions in BiFeO3: A first-principles study. United States: N. p., 2019.
Web. doi:10.1103/physrevb.99.104420.
Xu, Changsong, Xu, Bin, Dupé, Bertrand, & Bellaiche, L. Magnetic interactions in BiFeO3: A first-principles study. United States. https://doi.org/10.1103/physrevb.99.104420
Xu, Changsong, Xu, Bin, Dupé, Bertrand, and Bellaiche, L. Mon .
"Magnetic interactions in BiFeO3: A first-principles study". United States. https://doi.org/10.1103/physrevb.99.104420. https://www.osti.gov/servlets/purl/1610674.
@article{osti_1610674,
title = {Magnetic interactions in BiFeO3: A first-principles study},
author = {Xu, Changsong and Xu, Bin and Dupé, Bertrand and Bellaiche, L.},
abstractNote = {First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO3. Such parameters include the symmetric exchange (SE) couplings and the Dzyaloshinskii-Moriya (DM) interactions up to second-nearest neighbors, as well as the single-ion anisotropy (SIA). Here, all magnetic parameters are obtained not only for the R3c structural ground state, but also for the R3m and R¯3c phases in order to determine the effects of ferroelectricity and antiferrodistortion distortions, respectively, on these magnetic parameters. In particular, two different second-nearest-neighbor couplings are identified and their origins are discussed in details. Moreover, Monte Carlo (MC) simulations using a magnetic Hamiltonian incorporating these first-principles-derived interaction parameters are further performed. They result (i) not only in the accurate prediction of the spin-canted G-type antiferromagnetic structure and of the known magnetic cycloid propagating along a < 1¯10 > direction, as well as their unusual characteristics (such as a weak magnetization and spin-density-waves, respectively), (ii) but also in the finding of another cycloidal state of low-energy and that awaits to be experimentally confirmed. Turning on and off the different magnetic interaction parameters in the MC simulations also reveal the precise role of each of them on magnetism.},
doi = {10.1103/physrevb.99.104420},
journal = {Physical Review B},
number = 10,
volume = 99,
place = {United States},
year = {Mon Mar 18 00:00:00 EDT 2019},
month = {Mon Mar 18 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 31 works
Citation information provided by
Web of Science
Web of Science
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:
High Field Neutron Diffraction Studies on Metamagnetic Transition of Multiferroic BiFeO 3
journal, December 2011
- Ohoyama, Kenji; Lee, Seongsu; Yoshii, Shunsuke
- Journal of the Physical Society of Japan, Vol. 80, Issue 12
A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics
journal, January 1958
- Dzyaloshinsky, I.
- Journal of Physics and Chemistry of Solids, Vol. 4, Issue 4
Moriya Interaction and the Problem of the Spin Arrangements in
journal, May 1962
- Keffer, Frederic
- Physical Review, Vol. 126, Issue 3
Revisiting spin cycloids in multiferroic
journal, November 2018
- Xu, Bin; Dupé, Bertrand; Xu, Changsong
- Physical Review B, Vol. 98, Issue 18
Magnetic properties and energy-mapping analysis
journal, January 2013
- Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo
- Dalton Trans., Vol. 42, Issue 4
The microscopic model of BiFeO3
journal, May 2018
- Fishman, R. S.
- Physica B: Condensed Matter, Vol. 536
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Magnetic and structural properties of BiFeO 3
journal, April 1973
- Blaauw, C.; Woude, F. van der
- Journal of Physics C: Solid State Physics, Vol. 6, Issue 8
Spin Wave Measurements over the Full Brillouin Zone of Multiferroic
journal, February 2012
- Jeong, Jaehong; Goremychkin, E. A.; Guidi, T.
- Physical Review Letters, Vol. 108, Issue 7
Predicted Coupling of the Electromagnetic Angular Momentum Density with Magnetic Moments
journal, March 2013
- Raeliarijaona, Aldo; Singh, Surendra; Fu, Huaxiang
- Physical Review Letters, Vol. 110, Issue 13
Magnetic interactions in disordered perovskite PbFe Nb O and related compounds: Dominance of nearest-neighbor interaction
journal, January 2014
- Kuzian, R. O.; Kondakova, I. V.; Daré, A. M.
- Physical Review B, Vol. 89, Issue 2
Electric-field control of magnetism in an insulator at room temperature: the case of multiferroic BiFeO 3
conference, September 2013
- de Sousa, Rogério
- SPIE NanoScience + Engineering, SPIE Proceedings
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
Spin state and spectroscopic modes of multiferroic BiFeO
journal, April 2013
- Fishman, Randy S.; Haraldsen, Jason T.; Furukawa, Nobuo
- Physical Review B, Vol. 87, Issue 13
Novel Multiferroic Phases and Phenomena in Epitaxial (111) BiFeO 3 Films
journal, September 2017
- Xu, Changsong; Xiang, Hongjun; Bellaiche, Laurent
- Advanced Electronic Materials, Vol. 3, Issue 12
Anisotropic symmetric exchange as a new mechanism for multiferroicity
journal, May 2016
- Feng, J. S.; Xiang, H. J.
- Physical Review B, Vol. 93, Issue 17
Strain and Magnetic Field Induced Spin-Structure Transitions in Multiferroic BiFeO 3
journal, December 2016
- Agbelele, A.; Sando, D.; Toulouse, C.
- Advanced Materials, Vol. 29, Issue 9
Spiral magnetic ordering in bismuth ferrite
journal, August 1982
- Sosnowska, I.; Neumaier, T. P.; Steichele, E.
- Journal of Physics C: Solid State Physics, Vol. 15, Issue 23
Giant Ferroelectric Polarization of Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
journal, May 2012
- Lu, X. Z.; Whangbo, M. -H.; Dong, Shuai
- Physical Review Letters, Vol. 108, Issue 18
Ferromagnetism in multiferroic films: A first-principles-based study
journal, April 2010
- Albrecht, D.; Lisenkov, S.; Ren, Wei
- Physical Review B, Vol. 81, Issue 14
Crystal structure and spiral magnetic ordering of BiFeO 3 doped with manganese
journal, December 2002
- Sosnowska, I.; Sch�fer, W.; Kockelmann, W.
- Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0
Discovery of the linear magnetoelectric effect in magnetic ferroelectric BiFeo 3 in a strong magnetic field
journal, January 1994
- Popov, Yu. F.; Kadomtseva, A. M.; Vorob'ev, G. P.
- Ferroelectrics, Vol. 162, Issue 1
Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite
journal, February 2005
- Ederer, Claude; Spaldin, Nicola A.
- Physical Review B, Vol. 71, Issue 6
Identifying the spectroscopic modes of multiferroic BiFeO
journal, December 2012
- Fishman, Randy S.; Furukawa, Nobuo; Haraldsen, Jason T.
- Physical Review B, Vol. 86, Issue 22
Anomalous properties of hexagonal rare-earth ferrites from first principles
journal, May 2014
- Xu, Changsong; Yang, Yurong; Wang, Shanying
- Physical Review B, Vol. 89, Issue 20
Real-space imaging of non-collinear antiferromagnetic order with a single-spin magnetometer
journal, September 2017
- Gross, I.; Akhtar, W.; Garcia, V.
- Nature, Vol. 549, Issue 7671
Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures
journal, March 2003
- Wang, J.; Neaton, J. B.; Zheng, H.
- Science, Vol. 299, Issue 5613, p. 1719-1722
Temperature-Dependent Interplay of Dzyaloshinskii-Moriya Interaction and Single-Ion Anisotropy in Multiferroic
journal, September 2014
- Jeong, Jaehong; Le, Manh Duc; Bourges, P.
- Physical Review Letters, Vol. 113, Issue 10
Magnetic Cycloid of from Atomistic Simulations
journal, July 2012
- Rahmedov, D.; Wang, Dawei; Íñiguez, Jorge
- Physical Review Letters, Vol. 109, Issue 3
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
journal, April 2017
- Gong, Cheng; Li, Lin; Li, Zhenglu
- Nature, Vol. 546, Issue 7657
Theory of Spin-Orbit Enhanced Electric-Field Control of Magnetism in Multiferroic
journal, June 2013
- de Sousa, Rogério; Allen, Marc; Cazayous, Maximilien
- Physical Review Letters, Vol. 110, Issue 26
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
journal, October 2018
- Deng, Yujun; Yu, Yijun; Song, Yichen
- Nature, Vol. 563, Issue 7729
Electrical control of magnon propagation in multiferroic BiFeO3 films
journal, January 2008
- de Sousa, Rogerio; Moore, Joel E.
- Applied Physics Letters, Vol. 92, Issue 2
Complex strain evolution of polar and magnetic order in multiferroic BiFeO3 thin films
journal, September 2018
- Chen, Zuhuang; Chen, Zhanghui; Kuo, Chang-Yang
- Nature Communications, Vol. 9, Issue 1
Structure and spin dynamics of multiferroic BiFeO 3
journal, October 2014
- Park, Je-Geun; Le, Manh Duc; Jeong, Jaehong
- Journal of Physics: Condensed Matter, Vol. 26, Issue 43
On the problem of coexistence of the weak ferromagnetism and the spin flexoelectricity in multiferroic bismuth ferrite
journal, September 2012
- Zvezdin, Anatoly K.; Pyatakov, Alexander P.
- EPL (Europhysics Letters), Vol. 99, Issue 5
Noncollinear magnetism and single-ion anisotropy in multiferroic perovskites
journal, September 2012
- Weingart, Carlo; Spaldin, Nicola; Bousquet, Eric
- Physical Review B, Vol. 86, Issue 9
Ferroelectric BiFeO3 X-ray and neutron diffraction study
journal, January 1971
- Moreau, J. M.; Michel, C.; Gerson, R.
- Journal of Physics and Chemistry of Solids, Vol. 32, Issue 6
Thermal evolution of the full three-dimensional magnetic excitations in the multiferroic BiFeO
journal, November 2012
- Xu, Zhijun; Wen, Jinsheng; Berlijn, Tom
- Physical Review B, Vol. 86, Issue 17
Terahertz Spectroscopy of Spin Waves in Multiferroic in High Magnetic Fields
journal, June 2013
- Nagel, U.; Fishman, Randy S.; Katuwal, T.
- Physical Review Letters, Vol. 110, Issue 25
First-principles study of spontaneous polarization in multiferroic
journal, January 2005
- Neaton, J. B.; Ederer, C.; Waghmare, U. V.
- Physical Review B, Vol. 71, Issue 1
Origin of the long period magnetic ordering in BiFeO3
journal, February 1995
- Sosnowska, I.; Zvezdin, A. K.
- Journal of Magnetism and Magnetic Materials, Vol. 140-144
Magnetic-field-induced phase transition in observed by high-field electron spin resonance: Cycloidal to homogeneous spin order
journal, February 2004
- Ruette, Benjamin; Zvyagin, S.; Pyatakov, A. P.
- Physical Review B, Vol. 69, Issue 6
First-principles predictions of low-energy phases of multiferroic BiFeO
journal, March 2011
- Diéguez, Oswaldo; González-Vázquez, O. E.; Wojdeł, Jacek C.
- Physical Review B, Vol. 83, Issue 9
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
Magnetization of Polycrystalline BiFeO 3 in High Magnetic Fields
journal, October 2008
- Wardecki, Dariusz; Przeniosło, Radosław; Sosnowska, Izabela
- Journal of the Physical Society of Japan, Vol. 77, Issue 10
Electric-field control of spin waves at room temperature in multiferroic BiFeO3
journal, November 2010
- Rovillain, P.; de Sousa, R.; Gallais, Y.
- Nature Materials, Vol. 9, Issue 12
High-Field Study of Strong Magnetoelectric Coupling in Single-Domain Crystals of BiFeO 3
journal, June 2010
- Tokunaga, Masashi; Azuma, Masaki; Shimakawa, Yuichi
- Journal of the Physical Society of Japan, Vol. 79, Issue 6
A simple law governing coupled magnetic orders in perovskites
journal, July 2012
- Bellaiche, L.; Gui, Zhigang; Kornev, Igor A.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 31
On the implementation of the 'heat bath' algorithms for Monte Carlo simulations of classical Heisenberg spin systems
journal, May 1986
- Miyatake, Y.; Yamamoto, M.; Kim, J. J.
- Journal of Physics C: Solid State Physics, Vol. 19, Issue 14
Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers
journal, November 2018
- Xu, Changsong; Feng, Junsheng; Xiang, Hongjun
- npj Computational Materials, Vol. 4, Issue 1
57Fe NMR study of a spatially modulated magnetic structure in BiFeO3
journal, June 2000
- Zalesskii, A. V.; Zvezdin, A. K.; Frolov, A. A.
- Journal of Experimental and Theoretical Physics Letters, Vol. 71, Issue 11
Crafting the magnonic and spintronic response of BiFeO3 films by epitaxial strain
journal, April 2013
- Sando, D.; Agbelele, A.; Rahmedov, D.
- Nature Materials, Vol. 12, Issue 7
Driving Spin Excitations by Hydrostatic Pressure in
journal, December 2015
- Buhot, J.; Toulouse, C.; Gallais, Y.
- Physical Review Letters, Vol. 115, Issue 26
Anisotropic Superexchange Interaction and Weak Ferromagnetism
journal, October 1960
- Moriya, Tôru
- Physical Review, Vol. 120, Issue 1
Cycloid manipulation by electric field in films: Coupling between polarization, octahedral rotation, and antiferromagnetic order
journal, October 2015
- Popkov, A. F.; Kulagin, N. E.; Soloviov, S. V.
- Physical Review B, Vol. 92, Issue 14
Predicting the spin-lattice order of frustrated systems from first principles
journal, December 2011
- Xiang, H. J.; Kan, E. J.; Wei, Su-Huai
- Physical Review B, Vol. 84, Issue 22
Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3
journal, December 1990
- Kubel, F.; Schmid, H.
- Acta Crystallographica Section B Structural Science, Vol. 46, Issue 6
Magnetic Dispersion and Anisotropy in Multiferroic
journal, August 2012
- Matsuda, M.; Fishman, R. S.; Hong, T.
- Physical Review Letters, Vol. 109, Issue 6
Finite-Temperature Properties of Multiferroic
journal, November 2007
- Kornev, Igor A.; Lisenkov, S.; Haumont, R.
- Physical Review Letters, Vol. 99, Issue 22
Spin Current and Magnetoelectric Effect in Noncollinear Magnets
journal, July 2005
- Katsura, Hosho; Nagaosa, Naoto; Balatsky, Alexander V.
- Physical Review Letters, Vol. 95, Issue 5
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Discovery of Intrinsic Ferromagnetism in Two-Dimensional van der Waals Crystals
conference, January 2017
- Gong, Cheng; Li, Lin; Li, Zhenglu
- CLEO: Applications and Technology, Conference on Lasers and Electro-Optics
Electrical control of magnon propagation in multiferroic BiFeO3 films
text, January 2008
- de Sousa, Rogerio; Moore, Joel E.
- arXiv
Electric-field control of spin waves at room temperature in multiferroic BiFeO3
text, January 2010
- Rovillain, P.; de Sousa, R.; Gallais, Y.
- arXiv
Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
text, January 2011
- Xiang, H. J.; Kan, E. J.; Wei, Su-Huai
- arXiv
Terahertz spectroscopy of spin waves in multiferroic BiFeO$_3$ in high magnetic fields
text, January 2013
- Nagel, U.; Fishman, Randy S.; Katuwal, T.
- arXiv
Driving spin excitations by hydrostatic pressure in BiFeO3
text, January 2015
- Buhot, J.; Toulouse, C.; Gallais, Y.
- arXiv
Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe$_3$GeTe$_2$
text, January 2018
- Deng, Yujun; Yu, Yijun; Song, Yichen
- arXiv
Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI$_3$ and CrGeTe$_3$ monolayers
text, January 2018
- Xu, Changsong; Feng, Junsheng; Xiang, Hongjun
- arXiv
Real-space imaging of non-collinear antiferromagnetic order with a single spin magnetometer
text, January 2020
- Gross, I.; Akhtar, W.; Garcia, V.
- arXiv
Spin current and magneto-electric effect in non-collinear magnets
text, January 2004
- Katsura, Hosho; Nagaosa, Naoto; Balatsky, Alexander V.
- arXiv
Works referencing / citing this record:
A magnetic phase diagram for nanoscale epitaxial BiFeO 3 films
journal, December 2019
- Sando, D.; Appert, F.; Xu, Bin
- Applied Physics Reviews, Vol. 6, Issue 4
Tuning magnetization compensation and Curie temperatures in epitaxial rare earth iron garnet films
journal, December 2019
- Bayaraa, Temuujin; Xu, Changsong; Campbell, Davis
- Physical Review B, Vol. 100, Issue 21