Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite

Klar, P.B.; Etxebarria, I.; Madariaga, G.

doi:10.1107/S2053273319000846

Acta Crystallographica Section A
Acta Crystallographica
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Figure 9
Geometrically optimized (PBEsol-D) structure models of M25 (left) and M43 (right) with different Al/Si ordering patterns (AS1, AS2, AS3).

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ISSN: 2053-2733

Volume 75| Part 2| March 2019| Pages 260-272

https://doi.org/10.1107/S2053273319000846

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