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
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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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 5800
- DOI 10.1103/PhysRevB.72.214105
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300084