Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO₃     

蔡鲁刚  刘发民  钟文武 《海洋学报(英文版)》2010,29(9)

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   

Structure, room-temperature magnetic and optical properties of Mn-doped TiO₂ nano powders prepared by the sol-gel process     

丁芃  刘发民  周传仓  钟文武  张嬛  蔡鲁刚  曾乐贵 《海洋学报(英文版)》2010,29(11)

TiO₂ nano powders with Mn concentration of 0 at%-12 at% were synthesized by the sol-gel process, and were annealed at 500 ℃ and 800 ℃ in air for 2 hrs. X-ray diffraction (XRD) measurements indicate that the Mn-TiO₂ nano powders with Mn concentration of 1 at% and 2 at% annealed at 500 and 800 ℃ are of pure anatase and rutile, respectively. The scanning electron microscope (SEM) observations reveal that the crystal grain size increases with the annealing temperature, and the high resolution transmission electron microscopy (HRTEM) investigations further indicate that the samples are well crystallized, confirming that Mn has doped into the TiO₂ crystal lattice effectively. The room temperature ferromagnetism, which could be explained within the scope of the bound magnetic polaron (BMP) theory, is detected in the Mn-TiO₂ samples with Mn concentration of 2 at%, and the magnetization of the powders annealed at 500 ℃ is stronger than that of the sample treated at 800 ℃. The UV-VIS diffuse reflectance spectra results demonstrate that the absorption of the TiO₂ powders could be enlarged by the enhanced trapped electron absorption caused by Mn doping.  相似文献