Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

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

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.

Keywords: density functional theory band structure density of states optical property

Received: 01 February 2010
Revised: 18 March 2010
Accepted manuscript online:

PACS:	7115
	7820

Fund: Project supported by the Financial Support from Equipment Research Foundation of China (Grant No. 373974).

Cite this article:

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 2010 Chin. Phys. B 19 097101

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Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

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Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃