First-principles Exploration of Ferromagnetic and Ferroelectric Double-perovskite Transition-metal Oxides
Use this link to cite this item : https://ir.lib.hiroshima-u.ac.jp/00017116
ID | 17116 |
file | |
creator |
Uratani, Yoshitaka
Ishii, Fumiyuki
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subject | multiferroics
first-principles calculation
ferromagnetic
ferroelectric
double-perovskite structure
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NDC |
Physics
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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.
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journal title |
Physica B : Condensed Matter
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volume | Volume 383
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issue | Issue 1
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start page | 9
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end page | 12
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date of issued | 2006-08-15
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publisher | Elsevier
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issn | 0921-4526
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ncid | |
publisher doi | |
language |
eng
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nii type |
Journal Article
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HU type |
Journal Articles
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DCMI type | text
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format | application/pdf
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text version | author
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rights | Copyright (c) 2006 Elsevier Ltd.
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relation is version of URL | http://dx.doi.org/10.1016/j.physb.2006.03.035
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department |
Graduate School of Advanced Sciences of Matter
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