Re: [Wien] optic-tetra value

[Peter Blaha]

It will not matter too much, but in principle for metals and half-metals 
101 is more "save", because with the Blöchl-correction "negative 
occupation numbers" could occur, leading to a "negative eps-2".


On 06/22/2016 12:34 PM, emami seyyed amir abbas wrote:

Dear users.

I am trying to obtain optical properties of a half-metal compound. As i
know for metallic systems we should put tetra/with value=101. But in
half-metal systems one spin channel has metallic behavior and other has
insulator or semiconductor behavior. Accordingly, which value will be
appropriated for this input.

Thank you in advance for your attention to this matter


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  P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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[Wien] optic-tetra value

[emami seyyed amir abbas]

Dear users.

I  am trying to obtain optical properties of a half-metal compound. As i  know 
for metallic systems we should put tetra/with value=101. But in  half-metal 
systems one spin channel has metallic behavior and other has  insulator or 
semiconductor behavior. Accordingly, which value will be  appropriated for this 
input.
 
Thank you in advance for your attention to this matter  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html