Hi,
please read the user guide (and, probably, a good book on solid state
physics). Wien2k is an all electron code. There is a switch to take into
account the spin degree of freedom for the electrons (spin polarized
calculations). In such a calculation the spin of each electron is taken
into account, regardless of wether its itinerant or localized.
Best regards
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 2019-12-10 21:46, schrieb Abderrahmane Reggad:
Helli wien users
I want to know in which approach the magnetism is treated in wien2k
code?
We know that the Fe metal in bcc structure is ferromagnetic and is
considered as having a dual nature itinerant and localized.
How is teated this magnetic state in wien2k code?
Best regards
--
Dr. Abderrahmane Reggad
Engineering Physics LaboratoryFaculty of Material Sciences, Ibn
Khaldoun University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 -
Algeria
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