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New Infrared Properties of the Tetragonal CaTiO3 |
| YI Lin;DUAN Yi-Feng |
| Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, Wuhan 430074 |
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| Cite this article: |
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YI Lin, DUAN Yi-Feng 2005 Chin. Phys. Lett. 22 435-438 |
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Abstract 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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| Keywords:
71.20.-b
77.80.-e
71.15.Ap
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Published: 01 February 2005
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| PACS: |
71.20.-b
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(Electron density of states and band structure of crystalline solids)
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77.80.-e
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(Ferroelectricity and antiferroelectricity)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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