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
Section A FOUNDATIONS AND ADVANCES

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 6
Norm deviations for Fourier synthesis of val-ED Laplacian $[{\nabla ^2}]$ S_n_,val(r) for methods(p) Lan1D(1.0), Lan3D(1.0), Fej_pcl(1.75), Fej_cnt(1.5), Fej_stl(1.0) and Pep3D(2.0) [for colour coding, see legend in top-left figure (a)] and different resolutions [sin(θ)/λ]_max. (a), (b), (c) Norm deviations δL_n¹, δL_n² and Δ_max, respectively; left panels, complete unit-cell region r_u.c.; right panels, valence region r_val.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

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

https://doi.org/10.1107/S2053273323002644

Open

access

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page