[QE-users] d-band center and width

[Adimi Samira]

Dear All,




I am trying to find the d-band center of metal oxide for comparing with Pt. I know that more negative d-band center would be desire. I don't know how should I calculate it. Would you please help me.




Thanks in advance,

samira


--


Samira Adimi


Postdoctoral research fellow,

Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences,
Ningbo, China 
Telephone: +86 13252263102
email: samira at nimte.ac.cn
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