First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

被引：73

作者：

Li, Chenhang ^{[1
]}

Wang, Biao ^{[1
,2
]}

Wang, Rui ^{[3
]}

Wang, Hai ^{[1
]}

Lu, Xiaoyan ^{[1
]}

机构：

[1] Harbin Inst Technol, Sch Astronaut, Harbin 150001, Peoples R China

[2] Sun Yat sen Univ, Sch Phys & Engn, Inst Optoelect & Funct Composite Mat, State Key Lab Optoelect Mat & Technol, Guangzhou, Peoples R China

[3] Harbin Inst Technol, Dept Appl Chem, Harbin 150006, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 04期

基金：

中国国家自然科学基金;

关键词：

density functional theory; structural properties; elastic constants; electronic properties; optical properties;

D O I：

10.1016/j.physb.2007.09.057

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：539 / 543

页数：5

共 21 条

[1] Theoretical prediction of new high-performance lead-free piezoelectrics [J].

Baettig, P ;

Schelle, CF ;

LeSar, R ;

Waghmare, UV ;

Spaldin, NA .

CHEMISTRY OF MATERIALS, 2005, 17 (06) :1376-1380

[2] High-pressure synthesis, crystal structures, and properties of perovskite-like BiAlO3 and pyroxene-like BiGaO3 [J].

Belik, AA ;

Wuernisha, T ;

Kamiyama, T ;

Mori, K ;

Maie, M ;

Nagai, T ;

Matsui, Y ;

Takayama-Muromachi, E .

CHEMISTRY OF MATERIALS, 2006, 18 (01) :133-139

[3] Theoretical investigations on electronic and optical properties of rock-salt gallium nitride [J].

Chen, Z. W. ;

Lv, M. Y. ;

Li, L. X. ;

Wang, Q. ;

Zhang, X. Y. ;

Liu, R. P. .

THIN SOLID FILMS, 2006, 515 (04) :2433-2436

[4] Electronic and optical properties of RuO2 and IrO2 [J].

de Almeida, JS ;

Ahuja, R .

PHYSICAL REVIEW B, 2006, 73 (16)

[5] Phase diagram of the perovskite system (1-x)BiScO3-xPbTiO3 [J].

Eitel, RE ;

Zhang, SJ ;

Shrout, TR ;

Randall, CA ;

Levin, I .

JOURNAL OF APPLIED PHYSICS, 2004, 96 (05) :2828-2831

[6] New high temperature morphotropic phase boundary piezoelectrics based on Bi(Me)O3-PbTiO3 ceramics [J].

Eitel, RE ;

Randall, CA ;

Shrout, TR ;

Rehrig, PW ;

Hackenberger, W ;

Park, SE .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 2001, 40 (10) :5999-6002

[7] Revival of the magnetoelectric effect [J].

Fiebig, M .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2005, 38 (08) :R123-R152

[8] Lattice instabilities and ferroelectricity in AScO3 perovskite alloys -: art. no. 174107 [J].

Halilov, SV ;

Fornari, M ;

Singh, DJ .

PHYSICAL REVIEW B, 2004, 69 (17) :174107-1

[9]

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

[10] First-principles studies of structural and electronic properties of hexagonal BC5 [J].

Hu, Qianku ;

Wu, Qinghua ;

Ma, Yanming ;

Zhang, Lijun ;

Liu, Zhongyuan ;

He, Julong ;

Sun, Hong ;

Wang, Hui-Tian ;

Tian, Yongjun .

PHYSICAL REVIEW B, 2006, 73 (21)

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