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
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Figure 4
Residual charge density around titanium and yttrium atoms. Contours are 0.10 e Å⁻³. Green dotted contours are zero level, red ones are negative, blue ones are positive. The [100] direction is shown by black dotted lines; 4521 reflections up to $[\sin(\theta )/\lambda]$ < 1.2 Å⁻¹.

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ISSN: 2053-2733

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

https://doi.org/10.1107/S205327332001637X

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