Skip to main content
Article thumbnail
Location of Repository

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

By P. Ganesh and R. E. Cohen

Abstract

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
OAI identifier: oai:arXiv.org:1102.5323
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://arxiv.org/abs/1102.5323 (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.