[Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[丁一凡]

Respected Prof. Blaha,


Thanks for your detailed explation. The method I followed in the core-EELS calculation is consistent with what you said, setting core hole, adding electrons to background charge, etc. However, if I simply remove one oxygen 2p electron and simply add one electron in Cu 3d orbit to simulate Cu-based HTSC oxides charge transfer insulators, is this method feasible in Wien2k ? 


Best wishes !


Yifan Ding (Ph.D candidate)


Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding0375 at foxmail.com
 
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