[Wien] Discrepancy in the simulation of the paramagnetic state

Abderrahmane Reggad Sat, 26 Nov 2016 09:52:03 -0800

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 Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie

Answers:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15015.html