Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study (Articolo in rivista)

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  • Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.86.014116 (literal)
Alternative label
  • Hao, XF (Hao, X. F.)[ 1 ] ; Stroppa, A (Stroppa, A.)[ 2 ] ; Picozzi, S (Picozzi, S.)[ 2 ] ; Filippetti, A (Filippetti, A.)[ 3 ] ; Franchini, C (Franchini, C.)[ 1 ] (2012)
    Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Hao, XF (Hao, X. F.)[ 1 ] ; Stroppa, A (Stroppa, A.)[ 2 ] ; Picozzi, S (Picozzi, S.)[ 2 ] ; Filippetti, A (Filippetti, A.)[ 3 ] ; Franchini, C (Franchini, C.)[ 1 ] (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 86 (literal)
Rivista
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  • 1 (literal)
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  • [ 1 ] Univ Vienna, Ctr Computat Mat Sci, Fac Phys, A-1090 Vienna, Austria [ 2 ] CNR SPIN Aquila, I-67100 Laquila, Italy [ 3 ] Univ Cagliari, UOS Cagliari, CNR IOM, Dipartimento Fis, Monserrato, CA, Italy (literal)
Titolo
  • Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study (literal)
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 similar to 100 mu C/cm(2), 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-O 2p hybridization drives the ferroelectric distortion through a lone-pair mechanism similar to that of other Pb- and Bi-based multiferroics. (literal)
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