[Pw_forum] Total magnetization and local magnetic moment

[Padmaja Patnaik]

 Dear all

I am getting some surprising results. I am calculating for a semiconductor doped with a transition metal ( using single impurity atom in a super cell). The total magnetization value obtained is more than one and so also the local moment on the impurity atom. But when i performed calculations with relaxation, the total magnetic moment increases but the local moment goes to almost zero value, which is very surprising. I expect the local magnetic moment to be almost of the same value as the total. I have also checked other atoms in the super cell, all are showing zero local moments but still the total magnetic moment is increased after relaxation. Let me mention here I am taking the total magnetic moment from the scf.out file and local moments from pdos.out file.

Please suggest me how to interpret this result? As per my understanding if a sample is showing ferromagnetic results after adding some impurity then it should be reflected on the local magnetic moment of the impurity atom too. In my results, this is the case before relaxation but not after relaxation, which is quite surprising.

Regards
Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      
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