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First‐principles study on electronic structures and absorption bands of CaWO 4 crystals with interstitial oxygen atoms
Author(s) -
ZeXu Shao,
QiRen Zhang,
TingYu Liu,
JianYu Chen
Publication year - 2007
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200723141
Subject(s) - oxygen , ion , absorption (acoustics) , interstitial defect , oxygen atom , absorption spectroscopy , lattice (music) , atomic physics , chemistry , materials science , condensed matter physics , physics , molecule , optics , doping , organic chemistry , acoustics , composite material
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)