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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. 相似文献
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The effect of the orientation on the magnetostriction in Fe81Ga19 alloy has been investigated experimentally and theoretically. The Fe81Ga19 [001] and [110] oriented crystals were prepared and the magnetostriction was measured under different pre-stress. The saturation magnetostriction of the [001] oriented crystal increases from 170×10-6 to 330×10-6 under the pre-stress from 0 to 50 MPa. The [110] oriented crystal has a saturation magnetostriction from 20×10-6 to 140×10-6 with the compressive pre-stress from 0 to 40 MPa. The magnetostriction of [001] and [110] oriented crystals has been simulated based on the phenomenological theory. The domain rotation path has been determined and the resultant magnetostriction calculated under different pre-stress. The experimental and simulated results both show that the [001] oriented crystal exhibits better magnetostriction than [110] oriented crystal. The enhancement of the saturation magnetostriction by the compressive pre-stress in the [110] oriented crystal is higher than that in the [001] oriented crystal. 相似文献
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林望 《海洋学报(英文版)》2010,29(9)
This paper presents a theoretical analysis of evolutionary process that involves organisms distribution and their interaction of spatially distributed population with diffusion in a Holling-III ratio-dependent predator--prey model, the sufficient conditions for diffusion-driven instability with Neumann boundary conditions are obtained. Furthermore, it presents novel numerical evidence of time evolution of patterns controlled by diffusion in the model, and finds that the model dynamics exhibits complex pattern replication, and the pattern formation depends on the choice of the initial conditions. The ideas in this paper may provide a better understanding of the pattern formation in ecosystems. 相似文献
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