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Ab Initio calculations of the lattice dynamics and the ferroelectric instability of the BiFeO3 multiferroic

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Abstract

The pressure dependences of the vibration frequencies of the bismuth ferrite crystal lattice in the ferroelectric and paraelectric rhombohedral phases have been calculated from first principles in terms of the LSDA + U approximation. It has been found that there is a linear relationship between the magnetic moments of iron cations and the band gaps calculated using the same parameters of the correlation interaction. An analysis of the pressure dependences of the frequencies of the transverse optical phonons indicates their high stability in both the paraelectric and ferroelectric phases, which is not typical for classical displacive-type ferroelectrics.

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Authors and Affiliations

  1. Bialystok University of Technology, ul. Wiejska 45A, Bialystok, 15-351, Poland

    A. F. Ravinski

  2. Brest State University named after A. S. Pushkin, bulv. Kosmonavtov 21, Brest, 224016, Belarus

    V. V. Triguk & I. I. Makoed

Authors
  1. A. F. Ravinski
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  2. V. V. Triguk
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  3. I. I. Makoed
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Correspondence to I. I. Makoed.

Additional information

Original Russian Text © A.F. Ravinski, V.V. Triguk, I.I. Makoed, 2014, published in Fizika Tverdogo Tela, 2014, Vol. 56, No. 9, pp. 1739–1745.

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Ravinski, A.F., Triguk, V.V. & Makoed, I.I. Ab Initio calculations of the lattice dynamics and the ferroelectric instability of the BiFeO3 multiferroic. Phys. Solid State 56, 1799–1805 (2014). https://doi.org/10.1134/S1063783414090248

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  • DOI: https://doi.org/10.1134/S1063783414090248

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