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The rotation of octahedra (octahedral tilting) is common in ABO3 perovskitesand relevant to many physical phenomena, ranging from electronic and magneticproperties, metal-insulator transitions to improper ferroelectricity.Hydrostatic pressure is an efficient way to tune and control octahedraltiltings. However, the pressure behavior of such tiltings can dramaticallydiffer from one material to another, with the origins of such differencesremaining controversial. In this work, we discover several new mechanisms andformulate a set of simple rules that allow to understand how pressure affectsoxygen octahedral tiltings, via the use and analysis of first-principlesresults for a variety of compounds. Besides the known A-O interactions, wereveal that the interactions between specific B-ions and oxygen ions contributeto the tilting instability. We explain the previously reported trend that thederivative of the oxygen octahedral tilting with respect to pressure (dR/dP)usually decreases with both the tolerance factor and the ionization state ofthe A-ion, by illustrating the key role of A-O interactions and their changeunder pressure. Furthermore, three new mechanisms/rules are discovered. Wefurther predict that the polarization associated with the so-called hybridimproper ferroelectricity could be manipulated by hydrostatic pressure, byindirectly controlling the amplitude of octahedral rotations.

Rules and mechanisms governing octahedral tilts in perovskites under pressure