中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/19/9/097101
蔡鲁刚, 刘发民, 钟文武
Cai Lu-Gang(蔡鲁刚), Liu Fa-Min(刘发民)†, and Zhong Wen-Wu(钟文武)
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.
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