?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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