Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study
X. F. Hao, A. Stroppa, S. Picozzi, A. Filippetti, C. Franchini
DOI 10.1103/PhysRevB.86.014116 · Physical Review B
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Abstract
We present a study based on several advanced first-principles methods of the recently synthesized PbNiO3 [J. Am. Chem. Soc. 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator, which crystallizes in the highly distorted R3c crystal structure. We find this compound electrically polarized with a very large electric polarization of ∼100μC/cm2, thus, even exceeding the polarization of well-known BiFeO3. PbNiO3 is a proper ferroelectric with polarization driven by large Pb-O polar displacements along the [111] direction. Contrary to naive expectations, a definite ionic charge of 4+ for the Pb ion cannot be assigned, and, in fact, the large Pb 6s−O2p hybridization drives the ferroelectric distortion through a lone-pair mechanism similar to that of other Pb- and Bi-based multiferroics.
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