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Ying X.,University of Shanghai for Science and Technology | Ying X.,Shanghai Key Laboratory of Contemporary Optics System | Ni Z.,University of Shanghai for Science and Technology | Ni Z.,Shanghai Key Laboratory of Contemporary Optics System
Computational Materials Science | Year: 2010

The electronic structures and absorption spectra of the perfect CsI crystal and the CsI crystal containing Vcs1 - have been calculated using CASTEP code with the lattice structure optimized. The calculated results indicate that the optical symmetry of CsI crystal coincides with the lattice structure geometry of CsI crystal. The perfect CsI crystal has no absorption band in the visible region. However, the absorption spectra of the CsI crystal containing Vcs1 - exhibit two peaks at 2.21 and 3.00 eV in the visible and near-ultraviolet region, which are caused by Vcs1 -. © 2010 Elsevier B.V. All rights reserved. Source


Liu T.,University of Shanghai for Science and Technology | Liu T.,Shanghai Key Laboratory of Contemporary Optics System | Yan F.,University of Shanghai for Science and Technology | Yan F.,Shanghai Key Laboratory of Contemporary Optics System | And 4 more authors.
Chinese Optics Letters | Year: 2010

The electronic structures and optical properties of both the perfect CsI crystal and the crystal containing a pair of VCS 1--V1 1+ are calculated using CASTEP code with the lattice structure optimized. The calculated results indicate that the optical symmetry of the CsI crystal coincides with the lattice structure geometry of the CsI crystal. The absorption spectrum of the CsI crystal containing a pair of VCS 1--V1 1+ also does not occur in the visible and near-ultraviolet range. It reveals that the existence of the pair of VCS 1--V1 1+ in CsI crystal has no visible effects on the optical properties of the CsI crystal. © 2010 Chinese Optics Letters. Source

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