Journal article

First principles study of the multiferroics BiFeO₃, Bi₂FeCrO₆, and BiCrO₃: Structure, polarization, and magnetic ordering temperature

  • Baettig, Pio Materials Department and Materials Research Laboratory, University of California, Santa Barbara, USA - Chemistry department, Fribourg University, Switzerland
  • Ederer, Claude Materials Department and Materials Research Laboratory, University of California, Santa Barbara, USA
  • Spaldin, Nicola A. Materials Department and Materials Research Laboratory, University of California, Santa Barbara, USA
    2006
Published in:
  • Physical Review B. - 2005, vol. 72(21), no. 214105
English We present results of an <i>ab initio</i> density-functional theory study of three bismuth-based multiferroics, BiFeO₃, Bi₂FeCrO₆, and BiCrO₃. We disuss differences in the crystal and electronic structure of the three systems and show that the application of the LDA+<i>U</i> method is essential to obtain realistic structural parameters for Bi₂FeCrO₆. We calculate the magnetic nearest-neighbor... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300084