Antiferromagnetic S=1/2 Spin Chain Driven by p-Orbital Ordering in CsO2

Syarif Riyadi*, Baomin Zhang, Robert A. de Groot, Antonio Caretta, Paul H. M. van Loosdrecht, Thomas T. M. Palstra, Graeme R. Blake

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

We demonstrate, using a combination of experiment and density functional theory, that orbital ordering drives the formation of a one-dimensional (1D) S = 1/2 antiferromagnetic spin chain in the 3D rocksalt structure of cesium superoxide (CsO2). The magnetic superoxide anion (O-2(-)) exhibits degeneracy of its 2p-derived molecular orbitals, which is lifted by a structural distortion on cooling. A spin chain is then formed by zigzag ordering of the half-filled superoxide orbitals, promoting a superexchange pathway mediated by the pz orbitals of Cs+ along only one crystal direction. This scenario is analogous to the 3d-orbital-driven spin chain found in the perovskite KCuF3 and is the first example of an inorganic quantum spin system with unpaired p electrons.

Original languageEnglish
Article number217206
Pages (from-to)217206-1-217206-5
Number of pages5
JournalPhysical Review Letters
Volume108
Issue number21
DOIs
Publication statusPublished - 25-May-2012

Keywords

  • ALKALI HYPEROXIDES
  • SODIUM SUPEROXIDE
  • PHASE-TRANSITIONS
  • SOLID-STATE
  • KCUF3
  • DIFFRACTION
  • OZONIDES
  • IONS
  • KO2

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