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

By P. Ganesh and R. E. Cohen


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 material

Topics: Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics
Year: 2011
DOI identifier: 10.1103/PhysRevB.83.172102
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