[Wien] question about tetra's choice of Emax

[pieper]

Sure, Cu has a moment in any number of cases with more or less complex 
band structures.

This was just recalling the basic textbook model of itinerant 
ferromagnetism of elemental metals from the 1960's. To me the simple 
band structure underlying that (not too bad) model looks much like the 
cases where the tetra's and lapw1's automatic setting of Emax might have 
difficulties.


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 21.11.2016 09:48, schrieb Lyudmila Dobysheva:
> 17.11.2016 16:47, pieper wrote:
>> One might (correctly) expect Cu with 11 electrons for
>> these bands to be a happy paramagnet: the spins of 10 e in the d-band
>> compensate, and the exchange for the one in the 4s is too small to
>> redistribute anything from there, 4s is spin balanced. Furthermore it
>> costs too much energy to increase the 4s population above half full, 
>> the
>> exchange gain in an unbalanced 4d is not sufficient.
> 
> I don't follow your discussion, but for the sake of accuracy, I want
> to comment that Cu atoms have magnetic moment in the Cu oxides.
> 
> Best regards
>   Lyudmila Dobysheva
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