Table 2 Magnetic moments associated with each Fe atom in FenGeTe2 monolayer (computed with different techniques) in units of μB.

From: Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory

System

Species

GGA + DMFT

GGA [LSDA]

GGA+U

Expt.

Fe3GeTe2

Fe1

2.52

2.49 [2.33]

3.19

2.1836

 

Fe2

2.52

2.49 [2.33]

3.19

2.1836

 

Fe3

1.31

1.50 [1.28]

2.50

1.5436

 

Average

2.12

2.16 [1.81]

2.96

1.6286, 1.7029

Fe4GeTe2

Fe1

2.61

2.57 [2.41]

3.33

 
 

Fe2

1.58

1.75 [1.57]

2.62

 
 

Fe3

1.58

1.75 [1.57]

2.62

 
 

Fe4

2.61

2.57 [2.41]

3.33

 
 

Average

2.10

2.16 [1.99]

2.98

1.8030

Fe5GeTe2

Fe1U

−0.45

1.23 [1.35]

2.77

Ranges from

 

Fe1D

1.76

1.71 [1.53]

3.00

0.8 to 2.520

(UDU)

Fe2

2.55

2.51 [2.38]

2.97

 
 

Fe3

1.92

2.08 [1.91]

2.85

 
 

Fe4

1.85

1.98 [1.78]

2.64

 
 

Fe5

2.63

2.57 [2.39]

2.97

 
 

Average

2.05

2.42 [1.97]

3.44

1.9587, 1.8070

Fe5GeTe2

Fe1U

−0.14

0.11 [0.00]

−2.48

Ranges from

(UUU)

Fe2

2.40

2.30 [2.22]

2.77

 
 

Fe3

1.95

2.04 [1.75]

2.71

 
 

Fe4

1.31

1.46 [1.29]

2.24

 
 

Fe5

2.63

2.57 [2.42]

3.29

 
 

Average

1.63

1.70 [1.54]

1.71

1.9587, 1.8070

  1. Values reported in square brackets are the moments obtained using LSDA. The first-principles results are obtained using GGA-optimized structures. Experimental magnetic moments are reported for the corresponding bulk FenGeTe2 systems, since experimental data are not availbale for most of the monolayer systems.
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