[QE-users] Small query about magnetization

[poonamsharma]

Dear users,
I have one query about induced magnetism. I have one Lah3 system,
originally it is nonmagnetic. I have a unit cell of 32 atoms and a
supercell of 64 atoms and 128. The first two structures are tetragonal and
the supercell of 128 atoms is cubic. After doping one C atom in all three,
I observed the magnetization in the system and it is  1.519, 1.744, and .99
respectively.
I read some of the papers, and I found after doing any kind of doping, they
are getting the magnetization that is equal to the access no. of electrons
in the system (or hole).
In my case, this is not happening. Also, I am not getting after considering
supercell why magnetization is changing.
If anyone is familiar with this type of problem, please suggest me.
I'll very thankful any kind of suggestions.

Thanks and regards,
Poonam S.


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Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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