کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561330 | 1513941 | 2013 | 4 صفحه PDF | دانلود رایگان |

The structural, electronic, magnetic and electrochemical properties of BiF3 with various concentration of Bi vacancy have been investigated by first principles calculations. The calculated Bi vacancy formation energy in BiF3 indicates that Bi vacancy is easier to fabricate under F-rich condition than under Bi-rich condition. Bi3F12 has non-polarized character, while Bi15F48 and Bi31F96 have polarized character. Magnetism in Bi1−xF3 mainly origins from the contribution of F 2p orbits. Besides, introducing Bi vacancy can also improve the conductive and electrochemical properties of BiF3.
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► Bi vacancy system can be easily fabricated under F-rich conditions.
► Bi vacancies can improve conductivity of BiF3.
► Bi vacancies can improve electrochemical properties of BiF3.
Journal: Computational Materials Science - Volume 68, February 2013, Pages 117–120