| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562223 | Computational Materials Science | 2011 | 5 Pages |
Abstract
⺠O substitution at the tetrahedral site of F is energetically more favorable in the case of O-doped BiF3. ⺠Bi4OF11 (II) exhibits magnetic character due to O doping and its total magnetic moment is 0.904 μB. ⺠Bi4OF11(II) shows half-metallic ground states and the band gap is 0.22 eV. ⺠O doping weakens the ionic bond between Bi and F atoms in BiF3.
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Authors
Zhenhua Yang, Xianyou Wang, Li Liu, Shunyi Yang, Xuping Su,