Table 1 Mn moments and cell magnetizations Ms for various DFAs.

From: The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

DFA

EXX

Mn [μB]

Ms[μB]

LDA

0.00

2.51

7.09

PBE

0.00

2.76

8.17

B3LYP

0.20

3.38

10.81

PBE0

0.25

3.47

11.00

HF

1.00

4.34

14.09

Exp.7,24

 

2.39(8)

6.86

  1. The fraction of exact exchange (EXX) in the DFAs is shown. Note that as EXX is increased, the magnetizations are increasingly overestimated.
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