[Re:01] Magnetic Moment in LMD state, Improvement on Curie Temperature, Atoms position in the unit cell

Posted on : January 09, 2019 (Wed) 19:22:32

by Hitoshi GOMI

Hello Mohammad Saidur Rahman,

>the magnetic moment turned out to be 0.000. Is it good?

Total (bulk) magnetic moment should be zero.
Local magnetic moment should remain.


>What is the unit of magnetic moment that is being used in this package?

Bohr magneton


>1265.2836 K, which is greater than experimental value 1043 K. Is it good?

I think so.


>Can I get more close to the accurate (experimental) value by changing something in the input file?

I am not familiar with the issue, but the MFA sometimes overestimates the Tc.
See https://arxiv.org/abs/cond-mat/0408450


> But any crystal with zinc-blend structure should have 8 atoms in a unit cell.

The crystal structure is specified by the combination of a Bravais lattice and a basis.
The zinc-blend structure can be represented by the fcc Bravais lattice and the basis, which have two atoms.
It can also be represented by the simple cubic Bravais lattice and the basis, which have eight atoms.
See also http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=297

Hitoshi GOMI