First‐principles study on electronic structures and absorption bands of CaWO 4 crystals with interstitial oxygen atoms

The electronic structures of CaWO 4 crystals with interstitial oxygen atoms 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 by the calculation that interstitial oxygen atoms combine...

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Bibliographic Details
Published in:Physica status solidi. A, Applications and materials science Applications and materials science, 2007-09, Vol.204 (9), p.3159-3164
Main Authors: Ze‐Xu, Shao, Qi‐Ren, Zhang, Ting‐Yu, Liu, Jian‐Yu, Chen
Format: Article
Language:English
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Summary:The electronic structures of CaWO 4 crystals with interstitial oxygen atoms 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 by the calculation that interstitial oxygen atoms combine with two formal lattice oxygen ions forming oxygen molecular ions, which exhibits donor energy level locating in the forbidden bands. The optical transition energy is 3.85 eV, which correspond to the 324 nm absorption bands. It is predicted that the 324 nm absorption bands originate from the interstitial oxygen in CaWO 4 crystals. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
ISSN:1862-6300
1862-6319
DOI:10.1002/pssa.200723141