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Title: Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO 3)

Abstract

Here, we construct a Landau–Ginzburg thermodynamic potential, and the corresponding phase diagram for pristine and slightly doped bismuth ferrite, a ferroelectric antiferromagnet at room temperature. The potential is developed based on new X-ray and neutron diffraction experiments complementing available data. We demonstrate that a strong biquadratic antiferrodistortive-type coupling is the key to a quantitative description of Bi 1–xLa xFeO 3 multiferroic phase diagram including the temperature stability of the antiferromagnetic, ferroelectric, and antiferrodistortive phases, as well as for the prediction of novel intermediate structural phases. Furthermore, we show that “rotomagnetic” antiferrodistortive–antiferromagnetic coupling is very important to describe the ferroelectric polarization and antiferrodistortive tilt behavior in the R3c phase of BiFeO 3. The Landau–Ginzburg thermodynamic potential is able to describe the sequence of serial and trigger-type phase transitions, the temperature-dependent behavior of the order parameters, and the corresponding susceptibilities to external stimuli. It can also be employed to predict the corresponding ferroelectric and antiferrodistortive properties of Bi 1–xLa xFeO 3 thin films and nanoparticles by incorporating the gradient and surface energy terms that are strongly dependent on the shape, size, and preparation method.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [2];  [4];  [4];  [3];  [3];  [2]
  1. Scientific-Practical Materials Research Centre of NAS of Belarus, Minsk (Belarus); National Research Univ. of Electronic Technology "MIET", Moscow (Russia)
  2. National Academy of Sciences of Ukraine, Kyiv (Ukraine)
  3. Pennsylvania State Univ., University Park, PA (United States)
  4. National Research Univ. of Electronic Technology "MIET", Moscow (Russia)
  5. Helmholtz Center Berlin, Berlin (Germany)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1473962
Grant/Contract Number:  
FG02-07ER46417
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Karpinsky, Dmitry V., Eliseev, Eugene A., Xue, Fei, Silibin, Maxim V., Franz, Alexandra, Glinchuk, Maya D., Troyanchuk, Igor O., Gavrilov, Sergey A., Gopalan, Venkatraman, Chen, Long -Qing, and Morozovska, Anna N. Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3). United States: N. p., 2017. Web. doi:10.1038/s41524-017-0021-3.
Karpinsky, Dmitry V., Eliseev, Eugene A., Xue, Fei, Silibin, Maxim V., Franz, Alexandra, Glinchuk, Maya D., Troyanchuk, Igor O., Gavrilov, Sergey A., Gopalan, Venkatraman, Chen, Long -Qing, & Morozovska, Anna N. Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3). United States. doi:10.1038/s41524-017-0021-3.
Karpinsky, Dmitry V., Eliseev, Eugene A., Xue, Fei, Silibin, Maxim V., Franz, Alexandra, Glinchuk, Maya D., Troyanchuk, Igor O., Gavrilov, Sergey A., Gopalan, Venkatraman, Chen, Long -Qing, and Morozovska, Anna N. Mon . "Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3)". United States. doi:10.1038/s41524-017-0021-3. https://www.osti.gov/servlets/purl/1473962.
@article{osti_1473962,
title = {Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3)},
author = {Karpinsky, Dmitry V. and Eliseev, Eugene A. and Xue, Fei and Silibin, Maxim V. and Franz, Alexandra and Glinchuk, Maya D. and Troyanchuk, Igor O. and Gavrilov, Sergey A. and Gopalan, Venkatraman and Chen, Long -Qing and Morozovska, Anna N.},
abstractNote = {Here, we construct a Landau–Ginzburg thermodynamic potential, and the corresponding phase diagram for pristine and slightly doped bismuth ferrite, a ferroelectric antiferromagnet at room temperature. The potential is developed based on new X-ray and neutron diffraction experiments complementing available data. We demonstrate that a strong biquadratic antiferrodistortive-type coupling is the key to a quantitative description of Bi1–xLaxFeO3 multiferroic phase diagram including the temperature stability of the antiferromagnetic, ferroelectric, and antiferrodistortive phases, as well as for the prediction of novel intermediate structural phases. Furthermore, we show that “rotomagnetic” antiferrodistortive–antiferromagnetic coupling is very important to describe the ferroelectric polarization and antiferrodistortive tilt behavior in the R3c phase of BiFeO3. The Landau–Ginzburg thermodynamic potential is able to describe the sequence of serial and trigger-type phase transitions, the temperature-dependent behavior of the order parameters, and the corresponding susceptibilities to external stimuli. It can also be employed to predict the corresponding ferroelectric and antiferrodistortive properties of Bi1–xLaxFeO3 thin films and nanoparticles by incorporating the gradient and surface energy terms that are strongly dependent on the shape, size, and preparation method.},
doi = {10.1038/s41524-017-0021-3},
journal = {npj Computational Materials},
number = 1,
volume = 3,
place = {United States},
year = {2017},
month = {5}
}

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Works referenced in this record:

Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures
journal, March 2003


Domain Wall Conductivity in La-Doped BiFeO 3
journal, November 2010