Dear Wien2k and Prof Blaha According to Prof Blaha ( https://firstname.lastname@example.org/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
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