First principles study of the multiferroics BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$: Structure, polarization, and magnetic ordering temperature

Simple item page
dc.creatorBaettig, Pio
dc.creatorEderer, Claude
dc.creatorSpaldin, Nicola A.
dc.date2005-08-15
dc.date2005-08-22
dc.date.accessioned2026-07-07T06:28:23Z
dc.date.available2026-07-07T06:28:23Z
dc.descriptionWe present results of an {\it ab initio} density functional theory study of three bismuth-based multiferroics, BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$. We disuss differences in the crystal and electronic structure of the three systems, and we show that the application of the LDA+$U$ method is essential to obtain realistic structural parameters for Bi$_{2}$FeCrO$_{6}$. 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.
dc.description8 Pages, 4 Figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0508362
dc.identifierhttp://arxiv.org/abs/cond-mat/0508362
dc.identifierPhys. Rev. B 72, 214105 (2005)
dc.identifierdoi:10.1103/PhysRevB.72.214105
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/97679
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleFirst principles study of the multiferroics BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$: Structure, polarization, and magnetic ordering temperature
dc.typetext

Files

Collections

arXiv