Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite

Kibalin, I.; Voufack, A.B.; Souhassou, M.; Gillon, B.; Gillet, J.-M.; Claiser, N.; Gukasov, A.; Porcher, F.; Lecomte, C.

doi:10.1107/S205327332001637X

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 2
The goodness-of-fit of reflections grouped in 0.1 Å⁻¹ ranges of $[\sin\theta /\lambda]$ (XRD and PND) for multipole (circles with solid line) and orbital models without the `bond' term (triangles with a dotted line). The histogram shows a distribution of reflections (in hundreds for XRD) over $[\sin\theta /\lambda]$ .

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 77| Part 2| March 2021| Pages 96-104

https://doi.org/10.1107/S205327332001637X

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page