Perez-Mato, J M; Withers, Raymond; Larsson, Ann-Kristin; Orobengoa, D; Liu, Yun
The structural and associated ferroic properties of the stuffed tridymite-type compounds BaAl2 O4 and SrAl2 O4 have been investigated by means of ab initio calculations. Structures and energy landscapes have been analyzed in terms of symmetry-adapted distortion modes. Despite their rather different room-temperature symmetries, a triply-degenerate unstable antiferrodistortive rigid unit mode (RUM) of the Al2 O4 tetrahedral framework is shown to be the dominant instability for both compounds. An...[Show more]
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