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 12
Comparison of calculated total energies (PBEsol-D) of aluminium silicates with total energies of a hypothetical system where the atoms form respective amounts of α-SiO₂ and α-Al₂O₃.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

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

https://doi.org/10.1107/S2053273319000846

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