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 12
CaB₆: valence region relative norm deviations δL_n¹ (full lines) and δL_n² (dashed lines) for Lan1D synthesis of (a) val-ED S_n_,val(r) and all-ED S_n_,tot(r), and (b) val-ED Laplacian $[{\nabla ^2}]$ S_n,_val(r) and all-ED Laplacian $[{\nabla ^2}]$ S_n_,tot(r). Val-ED and val-ED Laplacian synthesis with exponents p = 1.0 (black lines), 2.0 (blue lines), 2.75 (red lines), and all-ED and all-ED Laplacian synthesis with p = 2.75 (green lines).

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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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