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First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy

✍ Scribed by Zexu Shao; Qiren Zhang; Tingyu Liu; Jianyu Chen


Book ID
116375066
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
128 KB
Volume
43
Category
Article
ISSN
0927-0256

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First-principles study on electronic str
✍ Ze-Xu, Shao ;Qi-Ren, Zhang ;Ting-Yu, Liu ;Jian-Yu, Chen πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 242 KB

## 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