Abstract
Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite with a formal configuration, the volume of which is apparently substantially enhanced by a strain due to substrate. Inclusion of both correlation and spin-orbit coupling (SOC) effects leads to a metal-insulator transition and in-plane zigzag orbital ordering (OO) of alternating singly filled and orbitals, which results in a large orbital moment antialigned to the spin moment in Cr ions. Remarkably, this ordering also induces a considerable for apical oxygens. Our findings show metal-insulator and OO transitions, driven by an interplay among strain, correlation, and SOC, which is uncommon in systems.
- Received 28 April 2014
- Revised 24 August 2014
DOI:https://doi.org/10.1103/PhysRevB.90.205124
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