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
Section A FOUNDATIONS AND ADVANCES

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Figure 6
x₂ of T site of M40 #1 (PBE). Grey-blue corresponds to Al, dark blue to Si. Fitted modulation functions with first- to third-order harmonics are shown as a solid line. Approximate t sections at which the block wavefunctions of the occupational modulation of Al2 and Si2 are valued 1 are indicated at the bottom.

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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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