Building a free-energy functional from atomically resolved imaging: Atomic-scale phenomena in La-doped BiFeO3

Morozovska, Anna N.; Eliseev, Eugene A.; Chen, Deyang; Nelson, Christopher T.; Kalinin, Sergei V.

doi:10.1103/PhysRevB.99.195440

Title: Building a free-energy functional from atomically resolved imaging: Atomic-scale phenomena in La-doped $BiFe O_{3}$

Journal Article · Wed May 22 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.195440· OSTI ID:1530059

Morozovska, Anna N. ^[1]; Eliseev, Eugene A. ^[2]; Chen, Deyang ^[3];

^[4];

^[4]

NAS of Ukraine, Kyiv (Ukraine). Inst. of Physics
NAS of Ukraine, Kyiv (Ukraine). Inst. of Problems for Material Sciences
South China Normal Univ., Guangzhou (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Scanning transmission electron microscopy (STEM) has enabled mapping of atomic structures of solids with sub-picometer precision, providing insight to the physics of ferroic phenomena and chemical expansion. Yet, only a subset of information is available, due to projective nature of imaging in the beam direction. Correspondingly, the analysis often relies on the postulated form of macroscopic Landau-Ginzburg energy for the ferroic long-range order parameter, and some predefined relationship between experimentally determined atomic coordinates and the order-parameter field. Here, we propose an approach for exploring the structure of ferroics using reduced order-parameter models constructed based on experimental data only. We develop a four-sublattice model (FSM) for the analytical description of A-cation displacement in (anti)ferroelectric-antiferrodistortive perovskites of ABO₃ type. The model describes the displacements of cation A in four neighboring unit cells and determines the conditions of different structural phases’ appearance and stability in ABO₃. We show that FSM explains the coexistence of rhombohedral, orthorhombic, and spatially modulated phases, observed by atomic-resolution STEM in La-doped BiFeO₃. Using this method, we atomically resolve and theoretically model the sublattice asymmetry inherent to the case of the A-site La/Bi cation sublattice in La_xBi_1-xFeO₃ polymorphs. This approach allows the exploration of ferroic behaviors from experimental data only, without additional assumptions on the nature of the order parameter.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Natural Science Foundation of China (NSFC); National Academy of Sciences of Ukraine

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1530059

Alternate ID(s):: OSTI ID: 1515098

Journal Information:: Physical Review B, Vol. 99, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 9 works

Citation information provided by
Web of Science

References (27)

Slush-like polar structures in single-crystal relaxors Takenaka, Hiroyuki; Grinberg, Ilya; Liu, Shi Nature, Vol. 546, Issue 7658 https://doi.org/10.1038/nature22068	journal	June 2017
Ferroelectricity in Ultrathin Perovskite Films Fong, Dillon D.; Stephenson, G. Brian; Streiffer, Stephen K. Science, Vol. 304, Issue 5677, p. 1650-1653 https://doi.org/10.1126/science.1098252	journal	June 2004
Observation of polar vortices in oxide superlattices Yadav, A. K.; Nelson, C. T.; Hsu, S. L. Nature, Vol. 530, Issue 7589 https://doi.org/10.1038/nature16463	journal	January 2016
Domain Dynamics During Ferroelectric Switching Nelson, C. T.; Gao, P.; Jokisaari, J. R. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1206980	journal	November 2011
Scanning force microscopy for the study of domain structure in ferroelectric thin films Gruverman, A. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 14, Issue 2 https://doi.org/10.1116/1.589143	journal	March 1996
Mechanical Writing of Ferroelectric Polarization Lu, H.; Bark, C. -W.; Esque de los Ojos, D. Science, Vol. 336, Issue 6077 https://doi.org/10.1126/science.1218693	journal	April 2012
XCVI. Theory of barium titanate: Part I Devonshire, A. F. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 40, Issue 309 https://doi.org/10.1080/14786444908561372	journal	October 1949
Phase-Field Method of Phase Transitions/Domain Structures in Ferroelectric Thin Films: A Review Chen, Long-Qing Journal of the American Ceramic Society, Vol. 91, Issue 6 https://doi.org/10.1111/j.1551-2916.2008.02413.x	journal	June 2008
Quantification of flexoelectricity in PbTiO3/SrTiO3 superlattice polar vortices using machine learning and phase-field modeling Li, Q.; Nelson, C. T.; Hsu, S. -L. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01733-8	journal	November 2017
Unit-cell scale mapping of ferroelectricity and tetragonality in epitaxial ultrathin ferroelectric films Jia, Chun-Lin; Nagarajan, Valanoor; He, Jia-Qing Nature Materials, Vol. 6, Issue 1 https://doi.org/10.1038/nmat1808	journal	December 2006
Spatially resolved steady-state negative capacitance Yadav, Ajay K.; Nguyen, Kayla X.; Hong, Zijian Nature, Vol. 565, Issue 7740 https://doi.org/10.1038/s41586-018-0855-y	journal	January 2019
Spontaneous Vortex Nanodomain Arrays at Ferroelectric Heterointerfaces Nelson, Christopher T.; Winchester, Benjamin; Zhang, Yi Nano Letters, Vol. 11, Issue 2 https://doi.org/10.1021/nl1041808	journal	February 2011
Diffraction contrast analysis of 90° and 180° ferroelectric domain structures of PbTiO ₃ thin films Aoyagi, Kenta; Kiguchi, Takanori; Ehara, Yoshitaka Science and Technology of Advanced Materials, Vol. 12, Issue 3 https://doi.org/10.1088/1468-6996/12/3/034403	journal	June 2011
Epitaxial BiFeO₃ Multiferroic Thin Film Heterostructures Wang, J.; Neaton, J. B.; Zheng, H. Science, Vol. 299, Issue 5613, p. 1719-1722 https://doi.org/10.1126/science.1080615	journal	March 2003
Temperature dependence of the crystal and magnetic structures of BiFeO ₃ Fischer, P.; Polomska, M.; Sosnowska, I. Journal of Physics C: Solid State Physics, Vol. 13, Issue 10 https://doi.org/10.1088/0022-3719/13/10/012	journal	April 1980
Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3 Kubel, F.; Schmid, H. Acta Crystallographica Section B Structural Science, Vol. 46, Issue 6 https://doi.org/10.1107/S0108768190006887	journal	December 1990
A Strain-Driven Morphotropic Phase Boundary in BiFeO₃ Zeches, R. J.; Rossell, M. D.; Zhang, J. X. Science, Vol. 326, Issue 5955, p. 977-980 https://doi.org/10.1126/science.1177046	journal	November 2009
Evidence for Room-Temperature Multiferroicity in a Compound with a Giant Axial Ratio Béa, H.; Dupé, B.; Fusil, S. Physical Review Letters, Vol. 102, Issue 21 https://doi.org/10.1103/PhysRevLett.102.217603	journal	May 2009
Orthorhombic ${BiFeO}_{3}$ Yang, J. C.; He, Q.; Suresha, S. J. Physical Review Letters, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevLett.109.247606	journal	December 2012
A Strain-Driven Antiferroelectric-to-Ferroelectric Phase Transition in La-Doped BiFeO ₃ Thin Films on Si Chen, Deyang; Nelson, Christopher T.; Zhu, Xiaohong Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b03030	journal	August 2017
High Pressure Crystal and Magnetic Phase Transitions in Multiferroic Bi _0.9 La _0.1 FeO ₃ Knee, Christopher S.; Tucker, Matthew G.; Manuel, Pascal Chemistry of Materials, Vol. 26, Issue 2 https://doi.org/10.1021/cm403558j	journal	December 2013
Combinatorial discovery of a lead-free morphotropic phase boundary in a thin-film piezoelectric perovskite Fujino, S.; Murakami, M.; Anbusathaiah, V. Applied Physics Letters, Vol. 92, Issue 20 https://doi.org/10.1063/1.2931706	journal	May 2008
Atomic-scale evolution of modulated phases at the ferroelectric–antiferroelectric morphotropic phase boundary controlled by flexoelectric interaction Borisevich, A. Y.; Eliseev, E. A.; Morozovska, A. N. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1778	journal	January 2012
Universal Behavior and Electric-Field-Induced Structural Transition in Rare-Earth-Substituted BiFeO3 Kan, Daisuke; Pálová, Lucia; Anbusathaiah, Varatharajan Advanced Functional Materials, Vol. 20, Issue 7 https://doi.org/10.1002/adfm.200902017	journal	March 2010
Structural transitions and complex domain structures across a ferroelectric-to-antiferroelectric phase boundary in epitaxial Sm-doped ${BiFeO}_{3}$ thin films Cheng, C. -J.; Kan, D.; Lim, S. -H. Physical Review B, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevB.80.014109	journal	July 2009
Picometer-scale atom position analysis in annular bright-field STEM imaging Gao, Peng; Kumamoto, Akihito; Ishikawa, Ryo Ultramicroscopy, Vol. 184 https://doi.org/10.1016/j.ultramic.2017.09.001	journal	January 2018
A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics Dzyaloshinsky, I. Journal of Physics and Chemistry of Solids, Vol. 4, Issue 4 https://doi.org/10.1016/0022-3697(58)90076-3	journal	January 1958

Similar Records

Magnetic anisotropy in single-crystal high-entropy perovskite oxide

La (C r_{0.2} M n_{0.2} F e_{0.2} C o_{0.2} N i_{0.2}) O_{3}

films

Journal Article · Mon Jan 13 00:00:00 EST 2020 · Physical Review Materials · OSTI ID:1530059

Sharma, Yogesh; Zheng, Qiang; Mazza, Alessandro; +9 more

Strain-induced tetragonal distortions and multiferroic properties in polycrystalline

{Sr}_{1 - x} B a_{x} Mn O_{3}

(

x = 0.43 - 0.45

) perovskites

Journal Article · Thu May 17 00:00:00 EDT 2018 · Physical Review Materials · OSTI ID:1530059

Somaily, H.; Kolesnik, S.; Mais, J.; +4 more

Highly dispersive magnons with spin-gap-like features in the frustrated ferromagnetic

S = \frac{1}{2}

chain compound

{Ca}_{2} Y_{2} {Cu}_{5} O_{10}

detected by inelastic neutron scattering

Journal Article · Thu Sep 12 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1530059

Matsuda, Masaaki; Ma, Jie; Garlea, Vasile O.; +10 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Building a free-energy functional from atomically resolved imaging: Atomic-scale phenomena in La-doped BiFe O 3

Citation Formats

References (27)

Similar Records

Related Subjects

Title: Building a free-energy functional from atomically resolved imaging: Atomic-scale phenomena in La-doped $BiFe O_{3}$