Ab initio investigations of magnetic properties of ultrathin transition ...

78 5 Fe monolayers on hexagonal nonmagnetic substrates
monolayer. In our calculations we got a RW-AFM ground state with -114 meV/Fe atom,
while in ref. [57] the same ground state but with -82 meV/Fe atom was obtained. This
means that there is about 30 meV/Fe atom difference, which is very large if we have smaller
energies (as we see in Rh, Ir cases in Fig. 5.3), where we are in the energy range of about
30 meV/Fe atom. This will be discussed more in details in next section.
E [meV/Fe]
Δ
200
100
−100
−200
Tc Ru Rh Pd
2.66 μ Β
hcp substrates fcc substrates
0
2.59 μ Β
2.72 μ Β
2.68 μ Β
2.89 μ Β
2.90 μ Β
3.08 μ Β
3.10 μ Β
Re Os Ir Pt
Figure 5.3: Total-energy difference between the FM (ΔE >0) and RW-AFM (ΔE