Table 1 Calculated magnetic moments of V1 and V2 sites (in units of μB site−1), interstitial region and total moment (in units of μB f.u.−1) for GaV4S8 with experimental structure

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

U (eV)

state

V1

V2

interstitial

∑mi

0.0

‘L’

1.04

− 0.05

0.176

0.97

0.5

‘L’

1.22

− 0.11

0.181

0.98

1.0

‘L’

1.34

− 0.15

0.186

0.99

1.5

‘L’

1.44

≈ − 0.2

0.192

0.98

2.0

‘L’

1.52

− 0.22

0.200

0.99

2.0

‘D’

0.71

− 0.58

0.129

1.00

  1. Small moments on S sites ~ 10−2 μB are not shown. Results are obtained within GGA+U for the localized-moment (‘L’ state) and distributed-moment (‘D’ state) configurations of V4 clusters (Fig. 1b, c).
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