You quote mo WRONGLY and INCOMPLETE.

I made this statement in connection with 4f systems and I don't think Ni has 4f electrons.

Am 26.11.2016 um 18:51 schrieb Abderrahmane Reggad:
Dear Wien2k and Prof Blaha

According to Prof Blaha
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html )
, in the paramagnetic state, the local magnetic moments still exists bur
oriented in arbitrary directions. And according to this approach , there
are infinite configurations for the paramagnetic state.

On the hand, there are many articles where their authors simulate the
paramagnetic state differently.

Example 01:

... The paramagnetic states are also treated using spin-polarized
calculation with *the magnetic moments of all Ni atoms equal to zero*.

Example 02:

Hexagonal NiS is a pamagnetic metal with high conductivity above the
temperature Tt. At Tt, the system undergoes a first-order phase
transition, where the resistivity abruptly increases and*magnetic
moments appear at the Ni sites.*

I need comments for this discrepancy from wien2k users and especially
from Prof Blaha.

Best regards

--
Mr: A.Reggad
Laboratoire de GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Algerie




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