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Spindependent band gap calculations 
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#1
Jan2313, 01:10 AM

P: 1

Dear colleagues,
I am trying to deal with quantumchemical calculations of metalcontaining coordination polymers, and I have a question which turned out to be difficult to me: If a system includes copper atoms, which implies that it has 'unpaired' electron, how to describe a band gap in this case? I mean we can estimate two different band gaps for 'spinup' and 'spindown' channels, but what should we take as a reference to compare with experimental data? If you can advise me some literature on this, it would be also great. Thank you 


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