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First-principles study on electronic structures and absorption bands of CaWO4crystals with interstitial oxygen atoms

✍ Scribed by Ze-Xu, Shao ;Qi-Ren, Zhang ;Ting-Yu, Liu ;Jian-Yu, Chen

Book ID
105364450
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
242 KB
Volume
204
Category
Article
ISSN
0031-8965

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✦ Synopsis

Abstract

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‐XΞ±) 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. (Β© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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First-principles study of PbWO4crystal w
First-principles study of PbWO4crystal with interstitial oxygen atoms
✍ Teng, Chen ;Ting-Yu, Liu ;Qi-Ren, Zhang ;Fang-Fei, Li ;Zhi-Jun, Yi ;Dong-Sheng, πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 216 KB

## Abstract The positions of the interstitial oxygen atoms in PbWO~4~ (PWO) crystal are simulated by computer technologies. It was found that the formation energy of isolated point defects is low when interstitial oxygen atoms exist around the W^6+^ ion. Based on the computed results, the total den