Table 1 Dependence of the energy difference ΔE = E(AFM) − E(FM) (meV) and Bader charge (e/u.c.) for MnPSe3 unit cell

From: Controllable half-metallicity in MnPX3 monolayer

Ground state

AFM

FM

FM

FM

FM

Concentration

0%

25%

50%

75%

100%

ΔE (Li)

−40.1

45.8

87.6

83.3

85.7

Bader charge (Li)

0

0.224

0.445

0.657

0.868

ΔE (F)

−40.1

28.8

68.6

115.0

155.0

Bader charge (F)

0

−0.175

−0.343

−0.512

−0.683

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