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 13
Fourier synthesis of all-ED for CaB₆ using method Lan1D with exponents p = 2.25, 2.50, 2.75 and 3.0. (a)–(c) Norm deviations δL_n¹, δL_n² and Δ_max, respectively, of all-ED S_n_,tot(r); left panel, total u.c. region r_u.c.; right panel, valence region r_val.

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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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