Table 1 The first column contains the interatomic distance in Å of the Tb dimer.

From: Magnetism and exchange interaction of small rare-earth clusters; Tb as a representative

Interatomic distance (Å)

ΔE (eV) 4f electron in core

ΔE (eV) LDA + U

4f occupation LDA + U

AFM

FM

2.5

1.05

−0.82

8.2

8.3

3.0

1.11

0.97

8.6

8.4

3.5

0.54

−0.29

8.8

8.5

4.0

0.49

−0.04

8.6

8.03

4.5

0.32

−0.35

8.7

8.1

  1. The second and third column correspond to the total energy difference ΔE (in eV) between a ferromagnetic and antiferromagnetic configuration for respectively the 4f electron in the core and the LDA + U method. The fourth and fifth columns contain the 4f occupation in the LDA + U calculation, the first corresponding to an antiferromagnetic configuration and the second to the ferromagnetic one.
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