Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB6

Bergner, C.; Grin, Y.; Wagner, F.R.

doi:10.1107/S2053273323002644

Acta Crystallographica Section A
Acta Crystallographica
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Figure 7
QTAIM analysis of all-ED $[S_{n,{\rm{val}}}^\circ ({\bf{r}} )]$ obtained from Fourier synthesis of val-ED of CaB₆ with subsequently added reference core-ED [equation (19)

] using methods(p) Lan3D(1.0), Lan1D(1.0), Fej_pcl(1.75), Fej_cnt(1.5), Fej_stl(1.0) and Pep3D(2.0); (a) QTAIM effective charges Q^eff(Ca), and (b) associated atomic volumes Vol(Ca); dashed horizontal lines indicate values obtained from the reference DFT ED.

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ISSN: 2053-2733

Volume 79| Part 3| May 2023| Pages 246-272

https://doi.org/10.1107/S2053273323002644

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