Ab initio prediction of a multiferroic with large polarization and magnetization -: art. no. 012505

被引：204

作者：

Baettig, P ^{[1
]}

Spaldin, NA

机构：

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

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

来源：

APPLIED PHYSICS LETTERS | 2005年 / 86卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.1843290

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We describe the design of a magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly insulating ferromagnets are circumvented by incorporating the magnetism through ferrimagnetic behavior. We show that the ordered perovskite Bi2FeCrO6 will have a polarization of similar to80 muC/cm(2), a piezoelectric coefficient of 283 muC/cm(2), and a magnetization of similar to160 emu/cm(3) (2 mu(B) per formula unit), far exceeding the properties of any known multiferroic. (C) 2005 American Institute of Physics.

引用

页码：012505 / 1

页数：3

共 25 条

[11]

Hill NA, 2000, J PHYS CHEM B, V104, P6694, DOI [10.1021/jp000114x, 10.1021/jpc00114x]

[12] Magnetic control of ferroelectric polarization [J].

Kimura, T ;

Goto, T ;

Shintani, H ;

Ishizaka, K ;

Arima, T ;

Tokura, Y .

NATURE, 2003, 426 (6962) :55-58

[13] THEORY OF POLARIZATION OF CRYSTALLINE SOLIDS [J].

KINGSMITH, RD ;

VANDERBILT, D .

PHYSICAL REVIEW B, 1993, 47 (03) :1651-1654

[14] 1ST-PRINCIPLES INVESTIGATION OF FERROELECTRICITY IN PEROVSKITE COMPOUNDS [J].

KINGSMITH, RD ;

VANDERBILT, D .

PHYSICAL REVIEW B, 1994, 49 (09) :5828-5844

[15] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[16] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[17]

NEATON JB, IN PRESS PHYS REV B

[18] MACROSCOPIC POLARIZATION IN CRYSTALLINE DIELECTRICS - THE GEOMETRIC PHASE APPROACH [J].

RESTA, R .

REVIEWS OF MODERN PHYSICS, 1994, 66 (03) :899-915

[19] First-principles study of piezoelectricity in PbTiO3 [J].

Saghi-Szabo, G ;

Cohen, RE ;

Krakauer, H .

PHYSICAL REVIEW LETTERS, 1998, 80 (19) :4321-4324

[20]

Schmid H., 1994, Ferroelectrics, V162, P317, DOI 10.1080/00150199408245120

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