Fig. 2: Effect of DFT approximations and V4 cluster state on the band gap. | npj Computational Materials

Fig. 2: Effect of DFT approximations and V4 cluster state on the band gap.

From: Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8

Fig. 2

Density of states of GaV4S8 calculated within density functional theory in (a, b) LDA and (c, d) GGA approximations without and with Hubbard-U corrections. Red and blue curves correspond to spin-up and -down states. The system is in the localized-moment semi-metallic state in GGA at U = 0 eV (no bands cross EF, but the energy gap is zero valued) and is semiconducting at U = 2 eV (plots b and d) with a gap Eg = 0.2 eV (localized-moment state, dark lines) and 0.3 eV (distributed-moment state, light lines).

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