magnetization and magnetic moment.
Posted: Fri Nov 03, 2006 3:48 pm
Dear All,
a trivial question. Nothing to win !
In the OSZICAR file, a keyword "mag" gives the so-called magnetization.
Is the difference between spin up and spin down ? I think so but a colleague of me...
The magnetic moment given in OUTCAR is given in mu B (Bohr magneton).
Could we related for a transition metal on a non-magnetic surface (graphite) this value to the number of unpaired electrons (given by "mag") using the simple formula :
magnetic moment = square (mag(mag +2)) ?
questions, questions, questions... comments ?
Thanks a lot.
G.
a trivial question. Nothing to win !
In the OSZICAR file, a keyword "mag" gives the so-called magnetization.
Is the difference between spin up and spin down ? I think so but a colleague of me...
The magnetic moment given in OUTCAR is given in mu B (Bohr magneton).
Could we related for a transition metal on a non-magnetic surface (graphite) this value to the number of unpaired electrons (given by "mag") using the simple formula :
magnetic moment = square (mag(mag +2)) ?
questions, questions, questions... comments ?
Thanks a lot.
G.