Table 1 Dopped System Formation Energy (Ef) bond length (la and, lb), bond angles (θa and θb), and Magnetic moments for Tungsten (Mw), Transition Metal (Mx), Chalcogenide atom (MS/Se), total Moment (Mtot).

From: Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study

System

Formation Energy (eV)

la (Å)

lb (Å)

θa (º)

θb (º)

MW (µB)†

MX (µB)

MS/Se (µB)†

MTot (µB)

Pristine

0

2.42

2.53

84.14

79.48

0

0

0

0

V – Dopped

0.008

2.36

2.49

85.1

79.63

0.042

0.33

0.008/-0.008

0.88

Cr – Dopped

0.5

2.34

2.45

83.64

79.60

0

0

0

0

Mn – Dopped

1.4

2.33

2.41

85.89

76.45

0.025

1.02

-0.015/-0.02

1.0

Fe – Dopped

2.52

2.29*

2.43*

84.58**

79.74**

0.2

1.16

-0.01/-0.05

2.0

Co – Dopped

3.31

2.34*

2.63*

87.89**

79.89**

0.19

1.74

0.11/0.181

3.0

  1. *Values are for two equal bond lengths. The third symmetry-breaking bond lengths (la/lb) are Fe-S/Se = 2.32/2.46 and Co-S/Se = 2.41/2.44
  2. **Average values are taken for three different angle values for the relaxed system. (Fe-S: θa (º) = 82.46,83.26,88.03, θb (º) = 78.06, 78.69, 83.04; Co-S: θa (º) = 83.85, 87.89, 87.96; θb (º) = 75.18, 79.89, 79.88)
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