Anti-polarity in ideal BiMnO3

被引：100

作者：

Baettig, Pio

Seshadri, Ram

Spaldin, Nicola A. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

[2] Univ Fribourg, Dept Chem, CH-1700 Fribourg, Switzerland

[3] Hiroshima Univ, ADSM, Dept Quantum Matter, Higashihiroshima 7398530, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 129卷 / 32期

关键词：

D O I：

10.1021/ja073415u

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and properties of the possible multiferroic, BiMnO3, are calculated using the LDA+U method of density functional theory. The symmetry is found to be centrosymmetric C2/c with zero ferroelectric polarization. The stereochemically active Bi lone pairs form local dipole moments which order in an anti-polar arrangement.

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页码：9854 / +

页数：3

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共 29 条

[1] Structure determination of ferromagnetic perovskite BiMnO3 [J].

Atou, T ;

Chiba, H ;

Ohoyama, K ;

Yamaguchi, Y ;

Syono, Y .

JOURNAL OF SOLID STATE CHEMISTRY, 1999, 145 (02) :639-642

[2] BiSCO3:: Centrosymmetric BiMnO3-type oxide [J].

Belik, AA ;

Iikubo, S ;

Kodama, K ;

Igawa, N ;

Shamoto, S ;

Maie, M ;

Nagai, T ;

Matsui, Y ;

Stefanovich, SY ;

Lazoryak, BI ;

Takayama-Muromachi, E .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (03) :706-707

[3] Origin of the monoclinic-to-monoclinic phase transition and evidence for the centrosymmetric crystal structure of BiMnO3 [J].

Belik, Alexei A. ;

Iikubo, Satoshi ;

Yokosawa, Tadahiro ;

Kodama, Katsuaki ;

Igawa, Naoki ;

Shamoto, Shinichi ;

Azuma, Masaki ;

Takano, Mikio ;

Kimoto, Koji ;

Matsui, Yoshio ;

Takayama-Muromachi, Eiji .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (04) :971-977

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5]

BOKOV VA, 1966, FIZ TVERD TELA+, V7, P2993

[6] Magnetic and electrical properties of Bi1-xSrxMnO3: Hole-doping effect on ferromagnetic perovskite BiMnO3 [J].

Chiba, H ;

Atou, T ;

Syono, Y .

JOURNAL OF SOLID STATE CHEMISTRY, 1997, 132 (01) :139-143

[7] Orbital ordering as the determinant for ferromagnetism in biferroic BiMnO3 -: art. no. 064425 [J].

dos Santos, AM ;

Cheetham, AK ;

Atou, T ;

Syono, Y ;

Yamaguchi, Y ;

Ohoyama, K ;

Chiba, H ;

Rao, CNR .

PHYSICAL REVIEW B, 2002, 66 (06) :644251-644254

[8] Evidence for the likely occurrence of magnetoferroelectricity in the simple perovskite, BiMnO3 [J].

dos Santos, AM ;

Parashar, S ;

Raju, AR ;

Zhao, YS ;

Cheetham, AK ;

Rao, CNR .

SOLID STATE COMMUNICATIONS, 2002, 122 (1-2) :49-52

[9] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].

Dudarev, SL ;

Botton, GA ;

Savrasov, SY ;

Humphreys, CJ ;

Sutton, AP .

PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509

[10] High-temperature XRD and DTA studies of BiMnO3 perovskite [J].

Faqir, H ;

Chiba, H ;

Kikuchi, M ;

Syono, Y ;

Mansori, M ;

Satre, P ;

Sebaoun, A .

JOURNAL OF SOLID STATE CHEMISTRY, 1999, 142 (01) :113-119