Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

doi:10.1088/1674-1056/19/9/097101

中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/19/9/097101

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃

蔡鲁刚, 刘发民, 钟文武

Department of Physics, School of Physics and Nuclear Energy Engineering, Key Laboratory of Micro-nano Measurement-Manipulation and Physics (Ministry of Education), Beijing University of Aeronautics and Astronautics, Beijing 100191, China

收稿日期:2010-02-01 修回日期:2010-03-18 出版日期:2010-09-15 发布日期:2010-09-15
基金资助:
Project supported by the Financial Support from Equipment Research Foundation of China (Grant No. 373974).

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃

Cai Lu-Gang(蔡鲁刚), Liu Fa-Min(刘发民)^†, and Zhong Wen-Wu(钟文武)

Department of Physics, School of Physics and Nuclear Energy Engineering, Key Laboratory of Micro-nano Measurement-Manipulation and Physics (Ministry of Education), Beijing University of Aeronautics and Astronautics, Beijing 100191, China

Received:2010-02-01 Revised:2010-03-18 Online:2010-09-15 Published:2010-09-15
Supported by:
Project supported by the Financial Support from Equipment Research Foundation of China (Grant No. 373974).

摘要/Abstract

摘要： This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO₃ by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO₃ is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO₃ is a promising dielectric material.

Abstract: This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO₃ by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO₃ is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO₃ is a promising dielectric material.

Key words: density functional theory, band structure, density of states, optical property

中图分类号:

7115

蔡鲁刚, 刘发民, 钟文武. Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃[J]. 中国物理B, 2010, 19(9): 97101-097101.

Cai Lu-Gang(蔡鲁刚), Liu Fa-Min(刘发民), and Zhong Wen-Wu(钟文武). Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃[J]. Chin. Phys. B, 2010, 19(9): 97101-097101.

参考文献 24

[1]	Ramesh R and Spaldin N 2007 Natute Mater. 6 21
[2]	Tokura Y 2007 J. Magn. Magn. Mater. 310 1145
[3]	Zhang Y, Deng C Y, Ma J, Lin Y H and Nan C W 2008 Chin. Phys. B 17 3910
[4]	Eerenstein W, Mathur N D and Scott J F 2006 Nature 442 17
[5]	Sun Y, Ming X, Meng X, Sun Z H, Lan M, Chen G and Xiang P 2009 Acta Phys. Sin. 58 5653 (in Chinese)
[6]	Manuel B and Agnes B 2008 Natute Mater. 7 425
[7]	Claude E and Nicola A S 2006 Curr. Opin. In Solid State and Mater. Sci. 9 128
[8]	Feng H J and Liu F M 2009 Chin. Phys. B 18 2487
[9]	Ge B H, Li F H, Li X M, Wang Y M, Chi Z H and Jin C Q 2008 Chin. Phys. B 17 3163
[10]	Zhong C G, Jiang Q, Fang J H and Ge C W 2009 Acta Phys. Sin. bf58 3491 (in Chinese)
[11]	Quezel S and Tcheou F 1977 Physica B 86 88
[12]	Kimura T and Goto T 2003 Nature 426 55
[13]	Kenzelmann M and Harris A B 2005 Phys. Rev. Lett. 95 087206
[14]	Katsura H and Naoto N 2005 Phys. Rev. Lett. 95 057205
[15]	Li C L, Wang H and Wang B 2007 Appl. Phys. Lett. 91 07190
[16]	Li C L, Wang B, Wang R and Wang H 2008 Physica B 403 539
[17]	Li C L, Wang B, Wang R and Wang H 2008 Comp. Mate. Sci. 42 614
[18]	Wang H, Zheng Y and Cai M Q 2009 Soli. Stat. Comm. 149 641
[19]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20]	Saha S and Sinha T P 2000 Phys. Rev. B 62 8828
[21]	Alonso J A and Martinez-Lope M J 2000 Inorg. Chem. 39 917
[22]	Cui Y M, Wang C C and Cao B S 2005 Soli. Stat. Commun. 133 641
[23]	Cai M Q, Yin Z and Zhang M S 2003 Appl. Phys. Lett. 83 14
[24]	Saniz R and Ye L H 2006 Phys. Rev. B 74 014209

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 24

相关文章 9

Metrics

本文评价

推荐阅读 0

[1]	李冠男, 金迎九, 李在一. Effect of local atomic disorder on the half-metallicity of full-Heusler Co₂FeSi alloy: a first-principles study[J]. 中国物理B, 2010, 19(9): 97102-097102.
[2]	杨建宋, 李宝兴. First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure[J]. 中国物理B, 2010, 19(9): 97103-097103.
[3]	杨培芳, 吴锋民, 滕波涛, 刘莎, 蒋健中. Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube[J]. 中国物理B, 2010, 19(9): 97104-097104.
[4]	张开成, 宋朋云. Spin glass dynamics in RKKY interacting disordered magnetic system[J]. 中国物理B, 2010, 19(9): 97105-097105.
[5]	孙家涛, 潘理达, 胡昊, 杜世萱, 高鸿钧. Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)[J]. 中国物理B, 2010, 19(9): 97809-097809.
[6]	张建民, 魏秀梅, 辛红, 徐可为. Atomic-scale calculation of energies of Cu (001) twist boundaries[J]. 中国物理B, 2005, 14(5): 1015-1020.
[7]	李宗良, 王传奎, 罗毅, 薛其坤. Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour　[J]. 中国物理B, 2005, 14(5): 1036-1040.
[8]	M. Rieth, W. Schommers, S. Baskoutas, C. Politis. SPONTANEOUS TRANSFORMATIONS OF NANOCLUSTERS[J]. 中国物理B, 2001, 10(13): 132-136.
[9]	M. Rieth, W. Schommers, S. Baskoutas, C. Politis, A. Jannussis. ON THE THERMAL STABILITY AND MELTING TEMPERATURE OF NANO-SYSTEMS[J]. 中国物理B, 2001, 10(13): 137-139.