A lead-free high-TC ferroelectric BaTi2O5:: A first-principles study

被引：64

作者：

Waghmare, U ^{[1
]}

Sluiter, MHF

Kimura, T

Goto, T

Kawazoe, Y

机构：

[1] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

[2] Tohoku Univ, Inst Mat Res, Adv Mat Lab, Sendai, Miyagi 980, Japan

来源：

APPLIED PHYSICS LETTERS | 2004年 / 84卷 / 24期

关键词：

D O I：

10.1063/1.1757021

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Previous experimental indications of ferroelectricity with Curie temperature (T-C) of 747 K in BaTi2O5 are confirmed through assessment of its structural stability and estimation of its spontaneous polarization using first-principles density functional theory calculations. The present work establishes that the polarization is observed along b axis only and determines its structural origin with calculations of the Born effective charges. We find its piezoelectric response is comparable to that of PbTiO3, which with its high T-C and nonperovskite structure should open up possibilities for new lead-free ferroelectric materials. (C) 2004 American Institute of Physics.

引用

页码：4917 / 4919

页数：3

共 18 条

[1] Dielectric property of single crystalline BaTi2O5 prepared by a floating zone method [J].

Akashi, T ;

Iwata, H ;

Goto, T .

MATERIALS TRANSACTIONS, 2003, 44 (08) :1644-1646

[2] Preparation of BaTi2O5 single crystal by a floating zone method [J].

Akashi, T ;

Iwata, H ;

Goto, T .

MATERIALS TRANSACTIONS, 2003, 44 (04) :802-804

[3] New ferroelectric BaTi2O5 [J].

Akishige, Y ;

Fukano, K ;

Shigematsu, H .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 2003, 42 (8A) :L946-L948

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

COHEN, RE .

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

[5] THE CRYSTAL STRUCTURE OF BARIUM DITITANATE, BAO.2TIO2 [J].

HARRISON, FW .

ACTA CRYSTALLOGRAPHICA, 1956, 9 (05) :495-500

[6] A ferroelectric barium titanate, BaTi2O5 [J].

Kimura, T ;

Goto, T ;

Yamane, H ;

Iwata, H ;

Kajiwara, T ;

Akashi, T .

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 2003, 59 :I128-I130

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

KINGSMITH, RD ;

VANDERBILT, D .

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

[8] 1ST-PRINCIPLES INVESTIGATION OF FERROELECTRICITY IN PEROVSKITE COMPOUNDS [J].

KINGSMITH, RD ;

VANDERBILT, D .

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

[9] PHASE-RELATIONS IN THE BARIUM TITANATE-TITANIUM OXIDE SYSTEM [J].

KIRBY, KW ;

WECHSLER, BA .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1991, 74 (08) :1841-1847

[10] 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

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