First-principles Exploration of Ferromagnetic and Ferroelectric Double-perovskite Transition-metal Oxides
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ID | 17116 |
本文ファイル | |
著者 |
Uratani, Yoshitaka
Ishii, Fumiyuki
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キーワード | multiferroics
first-principles calculation
ferromagnetic
ferroelectric
double-perovskite structure
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NDC |
物理学
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抄録(英) | 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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掲載誌名 |
Physica B : Condensed Matter
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巻 | 383巻
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号 | 1号
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開始ページ | 9
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終了ページ | 12
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出版年月日 | 2006-08-15
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出版者 | Elsevier
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ISSN | 0921-4526
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NCID | |
出版者DOI | |
言語 |
英語
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NII資源タイプ |
学術雑誌論文
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広大資料タイプ |
学術雑誌論文
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DCMIタイプ | text
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フォーマット | application/pdf
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著者版フラグ | author
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権利情報 | Copyright (c) 2006 Elsevier Ltd.
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関連情報URL(IsVersionOf) | http://dx.doi.org/10.1016/j.physb.2006.03.035
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部局名 |
先端物質科学研究科
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