Origin of ferroelectricity in the multiferroic barium fluorides BaMF4

Abstract

We present a first principles study of the series of multiferroic barium fluorides with the composition BaMF4, where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the ferroelectricity in these systems results from the "freezing in" of a single unstable polar phonon mode. In contrast to the case of the standard perovskite ferroelectrics, this structural distortion is not accompanied by charge transfer between cations and anions. Thus, the ferroelectric instability in the multiferroic barium fluorides arises solely due to size effects and the special geometrical constraints of the underlying crystal structure.

8 pages, 6 figures, 3 tables

References in corpus (3)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite
• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature

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