New Infrared Properties of the Tetragonal CaTiO3 |
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作者姓名: | 易林 段益峰 |
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作者单位: | DepartmentofPhysicsandStateKeyLaboratoryofLaserTechnology,HuazhongUniversityofScienceandTechnology,Wuhan430074 |
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摘 要: | First-principle calculations are performed to study the infrared optical and electronic properties of the tetragonal CaTiO3. We find that dielectric function and reflectivity exhibit a new single-peak infrared spectrum. It is shown that strong orbital hybridization can form the dipole distribution of covalent bonds (Ti-O1 and Ti-O2)and can result in anomalous optical behaviour. The tetragonal structure that determines the dipole configuration and leads to the optical dipole-dipole transition forbidden is therefore realized to be vital to cause such optical phenomena with the insulator feature.
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关 键 词: | 红外性质 四角形钛酸钙 分子排列 光学性质 |
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