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Orbital ordering of Ir-t2g states in the double perovskite Sr2CeIrO6

  • Kanungo, Sudipta
  • Mogare, Kailash
  • Yan, Binghai
  • Felser, Claudia
  • Jansen, Martin
Published Article
Publication Date
Jul 30, 2015
Submission Date
Jul 30, 2015
DOI: 10.1103/PhysRevB.93.245148
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The electronic and magnetic properties of monoclinic double perovskite Sr$_2$CeIrO$_6$ were examined based on both experiments and first-principles density functional theory calculations. From the calculations we conclude that low-spin-state Ir$^{4+}$ (5$\textit{d}^5$, S=$\frac{1}{2}$) shows t$_{2g}$ band derived anti-ferro type orbital ordering implying alternating occupations of $\textit{d}_{yz}$ and $\textit{d}_{xz}$ orbitals at the two symmetrically independent Ir sites. The experimentally determined Jahn-Teller type distorted monoclinic structure is consistent with the proposed orbital ordering picture. Surprisingly, the Ir-5$\textit{d}$ orbital magnetic moment was found to be $\approx$ 1.3 times larger than the spin magnetic moment. The experimentally observed AFM-insulating states are consistent with the calculations. Both electron-electron correlation and spin-orbit coupling (SOC) are required to drive the experimentally observed AFM-insulating ground state. This single active site double perovskite provides a rare platform with a prototype geometrically frustrated fcc lattice where among the different degrees of freedom (i.e spin, orbital, and lattice), spin-orbit interaction and Coulomb correlation energy scales compete and interact with each other.

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