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Inconsistency between band structure and DOS of pure and doped case
Date: 2023/03/05 09:57
Name: Vipin Kumar

Dear Prof. Ozaki,
I have calculated the band structure of pure MgF2 (4x4x1 suppercell) and doped with O-atom by replacing one F-atom. In the doped case, the band structure looks shifted upside. However, the states near zero energy do not appear in the DOS spectrum. I do not understand this discrepancy between the band structure and the corresponding DOS.

Could you please help me resolve this issue. Your help will be appreciated.

For both the system, the bandstructure and DOS can be accessed from the below links


MgF2
DOS  https://drive.google.com/file/d/15IwvX0JS-OY3z5g4wUlvSUd-tgLnOOU8/view?usp=sharing
Band  https://drive.google.com/file/d/1y8aR3KqVcE_H07Z7Loxkxcn11Twa4jLK/view?usp=share_link
   

1O-MgF2
DOS  https://drive.google.com/file/d/1HBxJ-eADbnMEE8qixHk-0hSSJJL8R_M7/view?usp=share_link
Band https://drive.google.com/file/d/14PGXqj-_k7BvpX7VtvKSbROMMhzGtIqn/view?usp=share_link

Regards,
Vipin
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