First principles study of the multiferroics BiFeO3, Bi2FeCrO6, and BiCrO3 : Structure, polarization, and magnetic ordering temperature
By P. Baettig, C. Ederer, N. Spaldin. 2005
276 citations recorded by the source corpus.
We present results of an ab initio density-functional theory study of three bismuth-based multiferroics, BiFeO3 ,B i 2FeCrO6, 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.
Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/5049ffad864acb974108f7c5a710d76a7e8d52e6
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In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
Citations in the corpus
- Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion (2016, background): “The most significant advance has been obtained with Bi2FeCrO6 (BFCO), which is a multiferroic material, as proposed by Spaldin and coworkers (Baettig et al., 2005; Baettig and Spaldin, 2005), that exhibits both a small bandgap and a large photocurrent density (11.”