𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First-principles study of LiBaF3 crystals containing interstitial fluoride

✍ Scribed by Hailing Qiao; Tingyu Liu; Qiren Zhang; Fang Cheng; Xiuwen Zhou

Book ID
108079350
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
239 KB
Volume
10
Category
Article
ISSN
1567-1739

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

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

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