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
Re: Inconsistency between band structure and DOS of pure and doped case( No.1 )
Date: 2023/04/12 13:16
Name: T. Ozaki
Hi,
There might be possible to miss a localized state in the DOS calculation with tetrahedron method. One way not to miss such a localized state is to make the energy window narrow by Dos.Erange. The other way is to use the gaussian broadening method instead of the tetrahedron method.
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Inconsistency between band structure and DOS of pure and doped case
Re: Inconsistency between band structure and DOS of pure and doped case