[Wien] LDA+U

[Trond.Brudevoll@ffi.no]

I have sent proper input files to you in a separate mail.

 

Trond Brudevoll

 

 

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Fra: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] På vegne av ? ?
Sendt: 6. november 2006 13:10
Til: wien at zeus.theochem.tuwien.ac.at
Emne: [Wien] LDA+U

 

Dear Trond and all users:
         Thank you for your information about LDA+U in my study of HgTe. I set U=7.5 and I got the negative band gap .It's -0.3. That is in accordance with the experimental value. But the energy band of using LDA+U is very different from that of using LDA,that is set U=0.I'm very puzzled with it. Could you tell me something about it?
        On the other hand,if I want to go on with my calculation about properties of HgTe and HgSe, for example its transport properties, which method should I select?LDA+U or not? or other methods.Whether or not that will influence the result.
      Thank you for advance. I will look forward to your reply.
                                                                                                    Mary

  

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