Density functional study of multiferroic Bi2NiMnO6

被引：39

作者：

Ciucivara, Adrian ^{[1
]}

Sahu, Bhagawan

Kleinman, Leonard

机构：

[1] Univ Texas, Dept Phys, Austin, TX 78712 USA

[2] Univ Texas, Microelect Res Ctr, Austin, TX 78758 USA

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.76.064412

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using both the generalized gradient approximation (GGA) and GGA+U density functionals and including the spin-orbit interaction while allowing for noncollinear spin orientations, we have calculated many of the properties of the multiferroic Bi2NiMnO6. The GGA and GGA+U results are in unexpectedly close agreement; in particular, their lattice constants are in excellent agreement with the measured values. The calculated GGA and GGA+U magnetizations per formula unit are 4.92 and 4.99 mu(B) and the calculated ferroelectric polarizations are 16.84 and 16.63 mu C cm(-2). A discussion is given of the C2 space group of Bi2NiMnO6 and of the centrosymmetric C2/m space group from which it can be generated with small atomic displacements.

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页数：6

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共 31 条

[1] Designed ferromagnetic, ferroelectric Bi2NiMnO6 [J].

Azuma, M ;

Takata, K ;

Saito, T ;

Ishiwata, S ;

Shimakawa, Y ;

Takano, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (24) :8889-8892

[2] 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

[3] Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO [J].

Bengone, O ;

Alouani, M ;

Blöchl, P ;

Hugel, J .

PHYSICAL REVIEW B, 2000, 62 (24) :16392-16401

[4] Magnetoelectronics with magnetoelectrics [J].

Binek, C ;

Doudin, B .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (02) :L39-L44

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

BLOCHL, PE .

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

[6] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES [J].

COHEN, RE .

NATURE, 1992, 358 (6382) :136-138

[7] 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

[8] Recent progress in first-principles studies of magnetoelectric multiferroics [J].

Ederer, Claude ;

Spaldin, Nicola A. .

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 2005, 9 (03) :128-139

[9] Ferroelectric transition in YMnO3 from first principles -: art. no. 100103 [J].

Fennie, CJ ;

Rabe, KM .

PHYSICAL REVIEW B, 2005, 72 (10)

[10] Magnetic and electric phase control in epitaxial EuTiO3 from first principles [J].

Fennie, Craig J. ;

Rabe, Karin M. .

PHYSICAL REVIEW LETTERS, 2006, 97 (26)

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