Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3

Details Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3 Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3

2011-02-25

arxiv.org/abs/1102.5323v1

Physics

Condensed Matter

Materials Science

Scientific paper

We report a new tetragonal ground-state for perovskite-structured PbCrO3 from DFT+U calculations, and explain its anomalously large volume. The new structure is stabilized due to orbital ordering of Cr-d in the presence of a large tetragonal crystal field, mainly due to off-centering of the Pb atom. At higher pressures (smaller volumes) there is a first-order transition to a cubic phase where the Cr-d orbitals are orbitally liquid. This phase-transition is accompanied by a ~11.5% volume collapse, one of the largest known for transition-metal oxides. The large ferroelasticity and its strong coupling to the orbital degrees of freedom could be exploited to form potentially useful magnetostrictive materials

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