New Infrared Properties of the Tetragonal CaTiO3
New Infrared Properties of the Tetragonal CaTiO3
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DOI：
10.1088/0256-307x/22/2/046
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发表时间：
2005-02
影响因子：
3.5
通讯作者：
Yi Lin;Duan Yi-feng
中科院分区：
文献类型：
--
作者：
Yi Lin;Duan Yi-feng
利用第一性原理计算研究了四元系CaTiO 3的红外光学和电子学性质。我们发现，介电函数和反射率表现出一个新的单峰红外光谱。结果表明，强的轨道杂化可以形成共价键（Ti-O_1和Ti-O_2）的偶极分布，并可以导致反常的光学行为。因此，四元结构决定了偶极的配置，并导致光学偶极-偶极跃迁的禁止，实现是至关重要的，导致这种光学现象的绝缘体功能。
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.