Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3)

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.

doi:10.1038/s41524-017-0021-3

Title: Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO₃)

Journal Article · Mon May 15 00:00:00 EDT 2017 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-017-0021-3· OSTI ID:1473962

^[1]; Eliseev, Eugene A. ^[2]; Xue, Fei ^[3]; Silibin, Maxim V. ^[4]; Franz, Alexandra ^[5]; Glinchuk, Maya D. ^[2]; Troyanchuk, Igor O. ^[4]; Gavrilov, Sergey A. ^[4]; Gopalan, Venkatraman ^[3]; Chen, Long -Qing ^[3]; Morozovska, Anna N. ^[2]

Scientific-Practical Materials Research Centre of NAS of Belarus, Minsk (Belarus); National Research Univ. of Electronic Technology "MIET", Moscow (Russia)
National Academy of Sciences of Ukraine, Kyiv (Ukraine)
Pennsylvania State Univ., University Park, PA (United States)
National Research Univ. of Electronic Technology "MIET", Moscow (Russia)
Helmholtz Center Berlin, Berlin (Germany)

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_xFeO₃ 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 Bi_1–xLa_xFeO₃ thin films and nanoparticles by incorporating the gradient and surface energy terms that are strongly dependent on the shape, size, and preparation method.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: FG02-07ER46417

OSTI ID:: 1473962

Journal Information:: npj Computational Materials, Vol. 3, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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