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Figure 4
(a) ELF in the (001) plane at z = 1/2. Contours are drawn from 0 (blue) to 1 (red). (b) Maxima in L(r) = −∇2ρ(r) in the N-shell of Sb. The deviation of the lone pair maxima from the interatomic line in the (a) ELF and (b) L(r) are indicated by the angles α and α′, respectively. Mn is shown as purple, Sb as brown and O as red.

Volume 7| Part 3| May 2020| Pages 480-489
ISSN: 2052-2525