Final spin state in a spin-polarized SCF calculations

[pascal_boulet1]

Dear all,

We are doing spin-polarized SCF calculations by substituting a Cr atom for other atoms (i.e. Pb an Sn) in a structure. As an outcome of the SCF calculations we get spin-up majority electrons in the case of Cr for Pb substitution, whereas we get spin-down majority electrons for the Cr for Sn substitution. We can see this in the DOS curves because the compound becomes a half-metal.

Is there a possible physical reason for this or is it just the result of the SCF minimization that eventually leads to this solution?

Thank you for your enlightning.

Pascal
Computational materials chemist
University of Aix-Marseille, France

[ferenc_karsai]

You should maybe try to see the effect of different MAGMOM values for each:
wiki/index.php/MAGMOM

[pascal_boulet1]

Hello,

All right, Thank you. We'll try this.

Best,
Pascal