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ID 17116
file
creator
Uratani, Yoshitaka
Ishii, Fumiyuki
subject
multiferroics
first-principles calculation
ferromagnetic
ferroelectric
double-perovskite structure
NDC
Physics
abstract
Possible ferromagnetic and ferroelectric phases are explored for bismuth transition-metal oxides with doubleperovskite structure A2BB0O6 on the basis of first-principles calculations within the local spin-density approximation (LSDA) and generalized gradient approximation (GGA). It is found that a lattice instability of the cubic to a non-centrosymmetric phase always happens in the all cases of lead and bismuth perovskite oxides with the 3d transition-metal ions at the B site. Placing bismuth ion at the A site in the double-perovskite structure, several sets of the 3d transition-metal ions are selected according to their total valence sum and the Goodenough-Kanamori rule for the superexchange coupling. Ferromagnetic solutions are actually obtained both within LSDA and GGA for Bi2CrFeO6, Bi2MnNiO6 and Bi2CrCuO6. For non-centrosymmetric monoclinic Bi2MnNiO6, the ferromagnetic and ferroelectric phase has the spin magnetic moment of 5μB and the electric polarization of 28μC/cm2.
journal title
Physica B : Condensed Matter
volume
Volume 383
issue
Issue 1
start page
9
end page
12
date of issued
2006-08-15
publisher
Elsevier
issn
0921-4526
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2006 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/j.physb.2006.03.035
department
Graduate School of Advanced Sciences of Matter