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
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
关键词 ：
71.20.-b ,
77.80.-e ,
71.15.Ap
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.
Key words ：
71.20.-b
77.80.-e
71.15.Ap
出版日期: 2005-02-01
:
71.20.-b
(Electron density of states and band structure of crystalline solids)
77.80.-e
(Ferroelectricity and antiferroelectricity)
71.15.Ap
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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2005, Vol. 22 
