Strain and Spin-Orbit Coupling Induced Orbital-Ordering in Mott Insulator BaCrO3

Abstract

Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO${}_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO${}_3$ 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 $d_{xz}+i{d}_{yz}$ and $d_{xz}-i{d}_{yz}$ orbitals, which results in a large orbital moment $M_L$ ~ -0.78 ${\mu }_B$ antialigned to the spin moment $M_S$ ~ $2|M_L|$ in Cr ions. Remarkably, this ordering also induces a considerable $M_L$ for apical oxygens. Our findings show metal-insulator and OO transitions, driven by an interplay among strain, correlation, and SOC, which is uncommon in 3d systems.

arXiv comment6 pages, 5 figures

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• Molecular orbital polarization in Na2Ti2Sb2O: microscopic route to metal-metal transition without spontaneous symmetry breaking
• Design of Chern Insulating Phases in Honeycomb Lattices