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 5
Relative total energies of geometrically optimized supercells with respect to the most stable supercell. The horizontal axis (FFID) is the permutation number which is identical to the rank determined by FF calculations (blue circles). The relative total energies per atom determined by DFT calculations (orange diamonds) are expressed relative to the total energy of the supercell which according to the DFT calculations is most stable (#1).

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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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