Strain and spin-orbit coupling induced orbital ordering in the Mott insulator BaCrO3

Hyo-Sun Jin, Kyo-Hoon Ahn, Myung-Chul Jung, and K.-W. Lee
Phys. Rev. B 90, 205124 – Published 18 November 2014

Abstract

Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO3 with a formal 3d2 configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO3 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 dxz+idyz and dxzidyz orbitals, which results in a large orbital moment ML0.78μB antialigned to the spin moment MS2|ML| in Cr ions. Remarkably, this ordering also induces a considerable ML 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.

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  • Received 28 April 2014
  • Revised 24 August 2014

DOI:https://doi.org/10.1103/PhysRevB.90.205124

©2014 American Physical Society

Authors & Affiliations

Hyo-Sun Jin1, Kyo-Hoon Ahn1, Myung-Chul Jung1, and K.-W. Lee1,2

  • 1Department of Applied Physics, Graduate School, Korea University, Sejong 339-700, Korea
  • 2Department of Display and Semiconductor Physics, Korea University, Sejong 339-700, Korea

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Issue

Vol. 90, Iss. 20 — 15 November 2014

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