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First‐principles study of electronic structures of CdMoO 4 crystal containing F‐type color centers
Author(s) -
Wang Xi'en,
Liu Tingyu,
Zhang Qiren,
Zhang Haiyan,
Yin Jigang,
Song Min,
Guo Xiaofeng
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743304
Subject(s) - crystal (programming language) , absorption (acoustics) , dirac (video compression format) , band gap , type (biology) , chemistry , absorption spectroscopy , materials science , physics , optics , optoelectronics , quantum mechanics , ecology , neutrino , computer science , biology , programming language
The electronic structures of the CdMoO 4 crystal containing F‐type color centers are studied within the framework of the fully relativistic self‐consistent Dirac–Slater theory, using a numerically discrete variation (DV‐Xα) method. It is concluded from the calculated results that the F and F + color centers have donor energy levels in the band gap and the optical transition energies are 1.761 eV and 1.941 eV, which correspond to the 706 nm and 640 nm red absorption bands, respectively. So the CdMoO 4 crystal should exhibit a blue‐green color. It is predicted that the 650–750 nm absorption bands and the bluish green color originate from the F and F + color centers in the CdMoO 4 crystal. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)