,New Infrared Properties of the Tetragonal CaTiO3

来源 :中国物理快报(英文版) | 被引量 : 0次 | 上传用户:zt20032053
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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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