Journal article

Anti-polarity in ideal BiMnO₃

  • Baettig, Pio Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland - Department of Quantum Matter, ADSM, Hiroshima University, Japan
  • Seshadri, Ram Materials Department, University of California, Santa Barbara, California
  • Spaldin, Nicola A. Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland
    21.07.2007
Published in:
  • Journal of the American Chemical Society. - 2007, vol. 129, no. 32, p. 9854 -9855
English The structure and properties of the possible multiferroic, BiMnO₃, are calculated using the LDA+U method of density functional theory. The symmetry is found to be centrosymmetric C2/c with zero ferroelectric polarization. The stereochemically active Bi lone pairs form local dipole moments which order in an anti-polar arrangement.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300745
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