The University of Dublin | Trinity College -- Ollscoil Átha Cliath | Coláiste na Tríonóide
Trinity's Access to Research Archive
Home :: Log In :: Submit :: Alerts ::

TARA >
School of Physics >
Physics >
Physics (Scholarly Publications) >

Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/31409

Title: First principles study of the multiferroics BiFeO3, Bi2FeCrO6, and BiCrO3: Structure, polarization, and magnetic ordering temperature
Author: EDERER, CLAUDE
Sponsor: National Science Foundation
Author's Homepage: http://people.tcd.ie/edererc
Keywords: Physics
Issue Date: 2005
Publisher: American Physical Society
Citation: Baettig, P., Ederer, C., Spaldin, N.A., 'First principles study of the multiferroics BiFeO3, Bi2FeCrO6, and BiCrO3: Structure, polarization, and magnetic ordering temperature' Physical Review B - Condensed Matter and Materials Physics, 72, (21), 2005, pp 1-8
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
72
21
Abstract: 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.
Description: PUBLISHED
URI: http://dx.doi.org/10.1103/PhysRevB.72.214105
http://hdl.handle.net/2262/31409
Appears in Collections:Physics (Scholarly Publications)

Files in This Item:

File Description SizeFormat
First principles study.pdfpublished (publisher copy) peer-reviewed107.06 kBAdobe PDFView/Open


This item is protected by original copyright


Please note: There is a known bug in some browsers that causes an error when a user tries to view large pdf file within the browser window. If you receive the message "The file is damaged and could not be repaired", please try one of the solutions linked below based on the browser you are using.

Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback