Magnetic adatoms on symmetric slab
Posted: Sun Jan 02, 2011 7:11 pm
Dear head admin and all,
I apologize in advance if this has been discussed in the forums before but I spent almost an hour searching for it and could not find a similar situtation.
I am calculating the magnetic behavior of magnetic adatoms on a slab. I am using a symmetric slab to eliminate dipole effects. (I would prefer to avoid using the dipole correction in VASP.) Since I am using a symmetric slab I assumed that the initial MAGMOM directions for the adatoms should be positive for those on top of slab and negative for the ones on bottom of slab (or vice versa) in order to have a truly symmetric supercell. Could this result in a *zero* total magnetization of the unit cell (read from OSZICAR)? Obviously this is not what I want but will the symmetric slab model enforce such a result?
Assuming I actually obtain a reasonable nonzero answer, how should I interpret the total supercell magnetization? Should I divide it by two in order to obtain the magnetization for each side of the slab containing the adatom?
I am aware that setting LORBIT in INCAR will give me the magnetization projected onto individual atoms (as integrated over RWIGS spheres) but this may not be a quantitatively accurate result due to non-space-filling spheres for RWIGS.
I would really appreciate your help or suggestions. Thank you.
I apologize in advance if this has been discussed in the forums before but I spent almost an hour searching for it and could not find a similar situtation.
I am calculating the magnetic behavior of magnetic adatoms on a slab. I am using a symmetric slab to eliminate dipole effects. (I would prefer to avoid using the dipole correction in VASP.) Since I am using a symmetric slab I assumed that the initial MAGMOM directions for the adatoms should be positive for those on top of slab and negative for the ones on bottom of slab (or vice versa) in order to have a truly symmetric supercell. Could this result in a *zero* total magnetization of the unit cell (read from OSZICAR)? Obviously this is not what I want but will the symmetric slab model enforce such a result?
Assuming I actually obtain a reasonable nonzero answer, how should I interpret the total supercell magnetization? Should I divide it by two in order to obtain the magnetization for each side of the slab containing the adatom?
I am aware that setting LORBIT in INCAR will give me the magnetization projected onto individual atoms (as integrated over RWIGS spheres) but this may not be a quantitatively accurate result due to non-space-filling spheres for RWIGS.
I would really appreciate your help or suggestions. Thank you.