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, University of Fribourg, 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, no. 21, p. 214105
English
We present results of an ab initio 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+U method is essential to obtain realistic structural parameters for Bi₂FeCrO₆. We calculate the magnetic nearest-neighbor coupling constants for all three systems and show how Anderson's theory of superexchange can be applied to explain the signs and relative magnitudes of these coupling constants. From the coupling constants we then obtain a mean-field approximation for the magnetic ordering temperatures. Guided by our comparison of these three systems, we discuss the possibilities for designing a multiferroic material with large magnetization above room temperature.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- 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
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