Table 3 Calculated energy gaps from GGA, GGA + SO, GGA + U, GGA + U + SO with U = 2, J = 0.87 eV, GW, and HSE for geometrically optimized VX2 (X = S, Se, and Te) monolayers.

From: Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)

(eV)

GGA

GGA + SO

GGA + U

GGA + U + SO

GW

HSE

VS2

0.046

0.044

0.473

0.473

1.334

1.110

VSe2

0.225

0.251

0.651

0.684

1.200

1.150

VTe2

0.201

0.149

0.379

0.282

0.705

0.560

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