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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