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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 8
Coordinate x₁ of tetrahedral Al2 (light blue) and Si2 (dark blue) atoms of geometrically optimized (PBE) superstructures with labels M25 #2 (circles), M33 #1 (diamonds), M40 #1 (squares) and M50 #1 (triangles). The displacive and occupational modulation functions follow the same trend, allowing a description of the solid solution range by a unified superspace model. Dashed lines indicate trend lines fitted by hand.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

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

https://doi.org/10.1107/S2053273319000846

Open

access

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page